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 09:23:11 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/9/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:39 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9/analyzed_input/analyzed_15.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 4560.57 COOR>REMARK E-NOE_restraints: 25.1015 COOR>REMARK E-CDIH_restraints: 3.80585 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.969691E-02 COOR>REMARK RMS-CDIH_restraints: 0.658646 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 4 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 08:57:33 created by user: COOR>ATOM 1 HA MET 1 3.031 -0.467 -1.071 1.00 0.00 COOR>ATOM 2 CB MET 1 1.308 -0.801 -2.301 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:32:00 $ X-PLOR>!$RCSfile: waterrefine15.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 24.454000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -11.169000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 49.047000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.791000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 31.932000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.649000 X-PLOR>evaluate ($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= 1755(MAXA= 36000) NBOND= 1753(MAXB= 36000) NTHETA= 3090(MAXT= 36000) NGRP= 130(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= 2403(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 3306(MAXT= 36000) NGRP= 346(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= 1773(MAXA= 36000) NBOND= 1765(MAXB= 36000) NTHETA= 3096(MAXT= 36000) NGRP= 136(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= 2421(MAXA= 36000) NBOND= 2197(MAXB= 36000) NTHETA= 3312(MAXT= 36000) NGRP= 352(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= 1776(MAXA= 36000) NBOND= 1767(MAXB= 36000) NTHETA= 3097(MAXT= 36000) NGRP= 137(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= 2424(MAXA= 36000) NBOND= 2199(MAXB= 36000) NTHETA= 3313(MAXT= 36000) NGRP= 353(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= 1776(MAXA= 36000) NBOND= 1767(MAXB= 36000) NTHETA= 3097(MAXT= 36000) NGRP= 137(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= 2424(MAXA= 36000) NBOND= 2199(MAXB= 36000) NTHETA= 3313(MAXT= 36000) NGRP= 353(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= 1845(MAXA= 36000) NBOND= 1813(MAXB= 36000) NTHETA= 3120(MAXT= 36000) NGRP= 160(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= 2493(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 376(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= 2019(MAXA= 36000) NBOND= 1929(MAXB= 36000) NTHETA= 3178(MAXT= 36000) NGRP= 218(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= 2667(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 434(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= 2052(MAXA= 36000) NBOND= 1951(MAXB= 36000) NTHETA= 3189(MAXT= 36000) NGRP= 229(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= 2700(MAXA= 36000) NBOND= 2383(MAXB= 36000) NTHETA= 3405(MAXT= 36000) NGRP= 445(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= 2052(MAXA= 36000) NBOND= 1951(MAXB= 36000) NTHETA= 3189(MAXT= 36000) NGRP= 229(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= 2700(MAXA= 36000) NBOND= 2383(MAXB= 36000) NTHETA= 3405(MAXT= 36000) NGRP= 445(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= 2178(MAXA= 36000) NBOND= 2035(MAXB= 36000) NTHETA= 3231(MAXT= 36000) NGRP= 271(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= 2826(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3447(MAXT= 36000) NGRP= 487(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= 2352(MAXA= 36000) NBOND= 2151(MAXB= 36000) NTHETA= 3289(MAXT= 36000) NGRP= 329(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= 3000(MAXA= 36000) NBOND= 2583(MAXB= 36000) NTHETA= 3505(MAXT= 36000) NGRP= 545(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= 2478(MAXA= 36000) NBOND= 2235(MAXB= 36000) NTHETA= 3331(MAXT= 36000) NGRP= 371(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= 3126(MAXA= 36000) NBOND= 2667(MAXB= 36000) NTHETA= 3547(MAXT= 36000) NGRP= 587(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= 2478(MAXA= 36000) NBOND= 2235(MAXB= 36000) NTHETA= 3331(MAXT= 36000) NGRP= 371(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= 3126(MAXA= 36000) NBOND= 2667(MAXB= 36000) NTHETA= 3547(MAXT= 36000) NGRP= 587(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= 2601(MAXA= 36000) NBOND= 2317(MAXB= 36000) NTHETA= 3372(MAXT= 36000) NGRP= 412(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= 3249(MAXA= 36000) NBOND= 2749(MAXB= 36000) NTHETA= 3588(MAXT= 36000) NGRP= 628(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= 2685(MAXA= 36000) NBOND= 2373(MAXB= 36000) NTHETA= 3400(MAXT= 36000) NGRP= 440(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= 3333(MAXA= 36000) NBOND= 2805(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 656(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= 2685(MAXA= 36000) NBOND= 2373(MAXB= 36000) NTHETA= 3400(MAXT= 36000) NGRP= 440(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= 3333(MAXA= 36000) NBOND= 2805(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 656(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= 2685(MAXA= 36000) NBOND= 2373(MAXB= 36000) NTHETA= 3400(MAXT= 36000) NGRP= 440(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= 3333(MAXA= 36000) NBOND= 2805(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 656(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3018(MAXA= 36000) NBOND= 2595(MAXB= 36000) NTHETA= 3511(MAXT= 36000) NGRP= 551(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= 3666(MAXA= 36000) NBOND= 3027(MAXB= 36000) NTHETA= 3727(MAXT= 36000) NGRP= 767(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= 3072(MAXA= 36000) NBOND= 2631(MAXB= 36000) NTHETA= 3529(MAXT= 36000) NGRP= 569(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= 3720(MAXA= 36000) NBOND= 3063(MAXB= 36000) NTHETA= 3745(MAXT= 36000) NGRP= 785(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= 3072(MAXA= 36000) NBOND= 2631(MAXB= 36000) NTHETA= 3529(MAXT= 36000) NGRP= 569(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= 3720(MAXA= 36000) NBOND= 3063(MAXB= 36000) NTHETA= 3745(MAXT= 36000) NGRP= 785(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= 3540(MAXA= 36000) NBOND= 2943(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 725(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= 4188(MAXA= 36000) NBOND= 3375(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 941(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= 3540(MAXA= 36000) NBOND= 2943(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 725(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= 4188(MAXA= 36000) NBOND= 3375(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 941(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= 3750(MAXA= 36000) NBOND= 3083(MAXB= 36000) NTHETA= 3755(MAXT= 36000) NGRP= 795(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= 4398(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 3971(MAXT= 36000) NGRP= 1011(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= 3849(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 3788(MAXT= 36000) NGRP= 828(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= 4497(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 4004(MAXT= 36000) NGRP= 1044(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= 4026(MAXA= 36000) NBOND= 3267(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 887(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= 4674(MAXA= 36000) NBOND= 3699(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 1103(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4026(MAXA= 36000) NBOND= 3267(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 887(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= 4674(MAXA= 36000) NBOND= 3699(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 1103(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4053(MAXA= 36000) NBOND= 3285(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 896(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= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4173(MAXA= 36000) NBOND= 3365(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 936(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4821(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4179(MAXA= 36000) NBOND= 3369(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 938(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 4179(MAXA= 36000) NBOND= 3369(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 938(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 4182(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 939(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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= 4206(MAXA= 36000) NBOND= 3387(MAXB= 36000) NTHETA= 3907(MAXT= 36000) NGRP= 947(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 4206(MAXA= 36000) NBOND= 3387(MAXB= 36000) NTHETA= 3907(MAXT= 36000) NGRP= 947(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 4206(MAXA= 36000) NBOND= 3387(MAXB= 36000) NTHETA= 3907(MAXT= 36000) NGRP= 947(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 4266(MAXA= 36000) NBOND= 3427(MAXB= 36000) NTHETA= 3927(MAXT= 36000) NGRP= 967(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= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(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= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(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= 5097(MAXA= 36000) NBOND= 3981(MAXB= 36000) NTHETA= 4204(MAXT= 36000) NGRP= 1244(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= 4593(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 1076(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= 5241(MAXA= 36000) NBOND= 4077(MAXB= 36000) NTHETA= 4252(MAXT= 36000) NGRP= 1292(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= 4593(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 1076(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= 5241(MAXA= 36000) NBOND= 4077(MAXB= 36000) NTHETA= 4252(MAXT= 36000) NGRP= 1292(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 5298(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 4271(MAXT= 36000) NGRP= 1311(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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 4875 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.050 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4875 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3198 atoms have been selected out of 4875 SELRPN: 3198 atoms have been selected out of 4875 SELRPN: 3198 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4875 SELRPN: 1677 atoms have been selected out of 4875 SELRPN: 1677 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9594 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 465700 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8261.892 grad(E)=24.728 E(BOND)=823.886 E(ANGL)=186.575 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=930.928 E(ELEC)=-10979.611 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8349.238 grad(E)=24.016 E(BOND)=829.034 E(ANGL)=194.006 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=921.952 E(ELEC)=-11070.560 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8460.272 grad(E)=23.803 E(BOND)=905.553 E(ANGL)=303.047 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=896.462 E(ELEC)=-11341.665 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8604.231 grad(E)=23.318 E(BOND)=1014.571 E(ANGL)=235.914 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=875.521 E(ELEC)=-11506.568 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8665.659 grad(E)=23.455 E(BOND)=1215.211 E(ANGL)=194.809 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=852.643 E(ELEC)=-11704.652 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8865.218 grad(E)=23.287 E(BOND)=1249.865 E(ANGL)=196.893 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=852.632 E(ELEC)=-11940.938 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8999.131 grad(E)=24.048 E(BOND)=1519.597 E(ANGL)=215.347 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=865.676 E(ELEC)=-12376.082 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9331.646 grad(E)=25.239 E(BOND)=1390.672 E(ANGL)=264.685 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=903.723 E(ELEC)=-12667.056 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9331.647 grad(E)=25.233 E(BOND)=1390.682 E(ANGL)=264.349 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=903.624 E(ELEC)=-12666.632 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9674.049 grad(E)=24.366 E(BOND)=1372.785 E(ANGL)=262.387 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=944.702 E(ELEC)=-13030.253 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9677.187 grad(E)=24.131 E(BOND)=1364.141 E(ANGL)=243.662 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=938.906 E(ELEC)=-13000.226 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9810.536 grad(E)=23.532 E(BOND)=1157.050 E(ANGL)=227.069 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=926.832 E(ELEC)=-12897.817 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9814.811 grad(E)=23.303 E(BOND)=1179.440 E(ANGL)=214.313 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=928.369 E(ELEC)=-12913.264 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9876.760 grad(E)=23.086 E(BOND)=1100.293 E(ANGL)=197.970 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=926.034 E(ELEC)=-12877.388 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9891.683 grad(E)=23.230 E(BOND)=1055.704 E(ANGL)=200.880 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=924.580 E(ELEC)=-12849.179 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9940.724 grad(E)=23.350 E(BOND)=999.523 E(ANGL)=268.980 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=911.758 E(ELEC)=-12897.315 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9943.220 grad(E)=23.198 E(BOND)=1007.621 E(ANGL)=247.618 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=913.838 E(ELEC)=-12888.628 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10018.417 grad(E)=23.134 E(BOND)=969.044 E(ANGL)=243.812 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=908.958 E(ELEC)=-12916.561 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10098.404 grad(E)=23.554 E(BOND)=961.985 E(ANGL)=243.142 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=906.582 E(ELEC)=-12986.442 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10287.932 grad(E)=23.641 E(BOND)=1068.855 E(ANGL)=220.106 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=889.016 E(ELEC)=-13242.239 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10297.289 grad(E)=23.951 E(BOND)=1119.367 E(ANGL)=233.074 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=888.285 E(ELEC)=-13314.346 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466143 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10337.259 grad(E)=24.167 E(BOND)=1459.122 E(ANGL)=260.144 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=867.237 E(ELEC)=-13700.092 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10408.759 grad(E)=23.140 E(BOND)=1269.406 E(ANGL)=201.978 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=873.132 E(ELEC)=-13529.606 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10445.990 grad(E)=23.051 E(BOND)=1217.607 E(ANGL)=199.366 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=871.576 E(ELEC)=-13510.869 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10472.926 grad(E)=23.229 E(BOND)=1153.987 E(ANGL)=204.399 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=869.351 E(ELEC)=-13476.995 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10518.477 grad(E)=23.453 E(BOND)=1100.590 E(ANGL)=241.686 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=880.945 E(ELEC)=-13518.029 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10523.228 grad(E)=23.219 E(BOND)=1109.489 E(ANGL)=221.586 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=877.847 E(ELEC)=-13508.481 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10578.798 grad(E)=23.260 E(BOND)=1088.784 E(ANGL)=237.006 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=898.454 E(ELEC)=-13579.372 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10586.734 grad(E)=23.448 E(BOND)=1090.643 E(ANGL)=253.726 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=913.058 E(ELEC)=-13620.491 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-10640.491 grad(E)=23.160 E(BOND)=1062.220 E(ANGL)=210.419 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=931.296 E(ELEC)=-13620.755 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10641.312 grad(E)=23.100 E(BOND)=1064.059 E(ANGL)=209.893 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=929.136 E(ELEC)=-13620.729 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10675.470 grad(E)=23.042 E(BOND)=1068.990 E(ANGL)=205.405 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=935.046 E(ELEC)=-13661.241 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-10733.165 grad(E)=23.391 E(BOND)=1130.601 E(ANGL)=223.423 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=965.152 E(ELEC)=-13828.671 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-10787.122 grad(E)=23.561 E(BOND)=1276.143 E(ANGL)=234.429 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=995.945 E(ELEC)=-14069.969 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-10799.393 grad(E)=23.215 E(BOND)=1219.367 E(ANGL)=216.590 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=984.477 E(ELEC)=-13996.157 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10872.142 grad(E)=23.075 E(BOND)=1163.321 E(ANGL)=206.282 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=1001.370 E(ELEC)=-14019.445 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-10917.436 grad(E)=23.255 E(BOND)=1121.935 E(ANGL)=205.106 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=1033.791 E(ELEC)=-14054.598 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466812 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0009 ----------------------- | Etotal =-10946.451 grad(E)=24.066 E(BOND)=1102.832 E(ANGL)=317.183 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=1068.679 E(ELEC)=-14211.476 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0004 ----------------------- | Etotal =-10987.570 grad(E)=23.177 E(BOND)=1096.399 E(ANGL)=235.344 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=1051.568 E(ELEC)=-14147.211 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11040.274 grad(E)=23.042 E(BOND)=1061.796 E(ANGL)=228.064 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=1066.472 E(ELEC)=-14172.937 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4875 X-PLOR> vector do (refx=x) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14625 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 466843 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 =-11040.274 grad(E)=23.042 E(BOND)=1061.796 E(ANGL)=228.064 | | E(DIHE)=705.960 E(IMPR)=41.463 E(VDW )=1066.472 E(ELEC)=-14172.937 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11049.591 grad(E)=22.700 E(BOND)=1041.460 E(ANGL)=226.946 | | E(DIHE)=705.927 E(IMPR)=54.952 E(VDW )=1065.311 E(ELEC)=-14173.039 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=25.070 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11240.758 grad(E)=19.854 E(BOND)=871.975 E(ANGL)=217.550 | | E(DIHE)=705.634 E(IMPR)=54.646 E(VDW )=1054.990 E(ELEC)=-14173.959 | | E(HARM)=0.044 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=24.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11851.454 grad(E)=8.380 E(BOND)=367.521 E(ANGL)=184.913 | | E(DIHE)=703.728 E(IMPR)=55.016 E(VDW )=989.816 E(ELEC)=-14180.251 | | E(HARM)=2.287 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=22.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12003.030 grad(E)=4.986 E(BOND)=293.610 E(ANGL)=177.930 | | E(DIHE)=702.829 E(IMPR)=51.351 E(VDW )=948.465 E(ELEC)=-14203.199 | | E(HARM)=2.891 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=20.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-12029.371 grad(E)=6.238 E(BOND)=306.856 E(ANGL)=179.377 | | E(DIHE)=702.282 E(IMPR)=49.539 E(VDW )=924.698 E(ELEC)=-14217.563 | | E(HARM)=3.651 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=19.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-12176.111 grad(E)=4.459 E(BOND)=296.131 E(ANGL)=162.844 | | E(DIHE)=700.337 E(IMPR)=52.473 E(VDW )=860.682 E(ELEC)=-14272.442 | | E(HARM)=5.675 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=16.179 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0003 ----------------------- | Etotal =-12223.475 grad(E)=6.651 E(BOND)=352.517 E(ANGL)=162.043 | | E(DIHE)=698.501 E(IMPR)=55.850 E(VDW )=808.557 E(ELEC)=-14325.806 | | E(HARM)=9.038 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=13.249 | | 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 466856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-12370.779 grad(E)=7.011 E(BOND)=406.958 E(ANGL)=174.308 | | E(DIHE)=693.901 E(IMPR)=61.390 E(VDW )=698.321 E(ELEC)=-14441.934 | | E(HARM)=22.181 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=7.759 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-12379.873 grad(E)=5.538 E(BOND)=370.904 E(ANGL)=165.097 | | E(DIHE)=694.744 E(IMPR)=59.715 E(VDW )=716.525 E(ELEC)=-14419.554 | | E(HARM)=18.943 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=8.592 | | 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= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12474.253 grad(E)=5.374 E(BOND)=354.584 E(ANGL)=172.956 | | E(DIHE)=692.722 E(IMPR)=66.395 E(VDW )=670.173 E(ELEC)=-14470.438 | | E(HARM)=29.070 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=6.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12474.587 grad(E)=5.114 E(BOND)=351.370 E(ANGL)=171.490 | | E(DIHE)=692.829 E(IMPR)=65.960 E(VDW )=672.531 E(ELEC)=-14467.605 | | E(HARM)=28.403 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=6.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-12559.641 grad(E)=4.727 E(BOND)=318.678 E(ANGL)=186.768 | | E(DIHE)=691.042 E(IMPR)=68.082 E(VDW )=638.565 E(ELEC)=-14509.822 | | E(HARM)=39.296 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=5.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12559.738 grad(E)=4.570 E(BOND)=317.457 E(ANGL)=185.860 | | E(DIHE)=691.099 E(IMPR)=67.980 E(VDW )=639.597 E(ELEC)=-14508.448 | | E(HARM)=38.898 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=5.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-12633.869 grad(E)=3.532 E(BOND)=295.340 E(ANGL)=200.798 | | E(DIHE)=689.300 E(IMPR)=70.786 E(VDW )=611.280 E(ELEC)=-14558.435 | | E(HARM)=51.135 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=4.744 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12634.223 grad(E)=3.782 E(BOND)=297.631 E(ANGL)=202.662 | | E(DIHE)=689.170 E(IMPR)=71.060 E(VDW )=609.358 E(ELEC)=-14562.111 | | E(HARM)=52.152 E(CDIH)=1.152 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12696.027 grad(E)=3.286 E(BOND)=287.936 E(ANGL)=200.428 | | E(DIHE)=687.363 E(IMPR)=74.407 E(VDW )=590.295 E(ELEC)=-14604.687 | | E(HARM)=62.603 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=4.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-12699.590 grad(E)=4.101 E(BOND)=296.557 E(ANGL)=202.179 | | E(DIHE)=686.818 E(IMPR)=75.605 E(VDW )=584.956 E(ELEC)=-14617.562 | | E(HARM)=66.172 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=4.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-12776.553 grad(E)=3.609 E(BOND)=292.247 E(ANGL)=202.659 | | E(DIHE)=684.519 E(IMPR)=77.806 E(VDW )=563.175 E(ELEC)=-14686.250 | | E(HARM)=82.545 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=4.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-12778.898 grad(E)=4.276 E(BOND)=300.971 E(ANGL)=205.229 | | E(DIHE)=684.058 E(IMPR)=78.586 E(VDW )=559.143 E(ELEC)=-14700.455 | | E(HARM)=86.408 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=4.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12856.851 grad(E)=3.398 E(BOND)=301.123 E(ANGL)=202.440 | | E(DIHE)=681.560 E(IMPR)=82.362 E(VDW )=547.432 E(ELEC)=-14784.137 | | E(HARM)=103.979 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=5.495 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12856.856 grad(E)=3.371 E(BOND)=300.709 E(ANGL)=202.327 | | E(DIHE)=681.578 E(IMPR)=82.310 E(VDW )=547.507 E(ELEC)=-14783.482 | | E(HARM)=103.822 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=5.489 | | 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= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12899.689 grad(E)=3.720 E(BOND)=311.405 E(ANGL)=197.863 | | E(DIHE)=680.109 E(IMPR)=84.341 E(VDW )=544.954 E(ELEC)=-14842.100 | | E(HARM)=115.322 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=6.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-12900.381 grad(E)=3.278 E(BOND)=305.804 E(ANGL)=197.646 | | E(DIHE)=680.266 E(IMPR)=84.013 E(VDW )=545.149 E(ELEC)=-14835.536 | | E(HARM)=113.928 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=5.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12946.441 grad(E)=2.795 E(BOND)=310.600 E(ANGL)=183.954 | | E(DIHE)=679.191 E(IMPR)=84.744 E(VDW )=545.719 E(ELEC)=-14882.353 | | E(HARM)=123.703 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=6.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12947.099 grad(E)=3.140 E(BOND)=315.296 E(ANGL)=183.152 | | E(DIHE)=679.057 E(IMPR)=84.911 E(VDW )=545.912 E(ELEC)=-14888.658 | | E(HARM)=125.156 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=6.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12996.926 grad(E)=3.061 E(BOND)=311.376 E(ANGL)=169.406 | | E(DIHE)=678.256 E(IMPR)=83.835 E(VDW )=550.126 E(ELEC)=-14932.879 | | E(HARM)=134.621 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=6.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12998.321 grad(E)=3.612 E(BOND)=316.442 E(ANGL)=168.582 | | E(DIHE)=678.113 E(IMPR)=83.733 E(VDW )=551.204 E(ELEC)=-14941.649 | | E(HARM)=136.736 E(CDIH)=1.381 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-13041.022 grad(E)=3.409 E(BOND)=319.312 E(ANGL)=168.287 | | E(DIHE)=676.821 E(IMPR)=81.300 E(VDW )=557.121 E(ELEC)=-15004.960 | | E(HARM)=151.678 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=7.905 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-13042.248 grad(E)=2.876 E(BOND)=313.563 E(ANGL)=166.896 | | E(DIHE)=676.995 E(IMPR)=81.568 E(VDW )=556.095 E(ELEC)=-14995.887 | | E(HARM)=149.348 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=7.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13079.687 grad(E)=2.209 E(BOND)=300.762 E(ANGL)=168.979 | | E(DIHE)=675.786 E(IMPR)=80.248 E(VDW )=558.216 E(ELEC)=-15032.397 | | E(HARM)=159.651 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=7.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-13084.610 grad(E)=3.011 E(BOND)=304.841 E(ANGL)=172.562 | | E(DIHE)=675.180 E(IMPR)=79.806 E(VDW )=559.654 E(ELEC)=-15051.346 | | E(HARM)=165.416 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=8.104 | | 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 467089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-13116.570 grad(E)=3.793 E(BOND)=305.324 E(ANGL)=180.454 | | E(DIHE)=673.458 E(IMPR)=78.311 E(VDW )=563.416 E(ELEC)=-15110.980 | | E(HARM)=183.415 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=8.168 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-13118.604 grad(E)=2.988 E(BOND)=298.893 E(ANGL)=177.606 | | E(DIHE)=673.786 E(IMPR)=78.433 E(VDW )=562.514 E(ELEC)=-15099.238 | | E(HARM)=179.659 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=8.133 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-13157.290 grad(E)=2.497 E(BOND)=297.925 E(ANGL)=180.925 | | E(DIHE)=672.358 E(IMPR)=78.186 E(VDW )=566.132 E(ELEC)=-15155.505 | | E(HARM)=193.059 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=8.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-13158.551 grad(E)=2.951 E(BOND)=302.704 E(ANGL)=183.017 | | E(DIHE)=672.059 E(IMPR)=78.309 E(VDW )=567.080 E(ELEC)=-15167.669 | | E(HARM)=196.183 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=8.143 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13194.738 grad(E)=3.076 E(BOND)=312.486 E(ANGL)=185.227 | | E(DIHE)=670.608 E(IMPR)=78.595 E(VDW )=575.513 E(ELEC)=-15238.074 | | E(HARM)=210.802 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=8.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13194.898 grad(E)=2.883 E(BOND)=310.091 E(ANGL)=184.693 | | E(DIHE)=670.695 E(IMPR)=78.529 E(VDW )=574.933 E(ELEC)=-15233.680 | | E(HARM)=209.820 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=8.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13227.413 grad(E)=2.921 E(BOND)=317.423 E(ANGL)=181.714 | | E(DIHE)=669.771 E(IMPR)=78.426 E(VDW )=584.650 E(ELEC)=-15291.015 | | E(HARM)=222.264 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=8.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13227.579 grad(E)=2.724 E(BOND)=315.177 E(ANGL)=181.524 | | E(DIHE)=669.830 E(IMPR)=78.403 E(VDW )=583.954 E(ELEC)=-15287.182 | | E(HARM)=221.370 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=8.105 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14625 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13448.950 grad(E)=2.815 E(BOND)=315.177 E(ANGL)=181.524 | | E(DIHE)=669.830 E(IMPR)=78.403 E(VDW )=583.954 E(ELEC)=-15287.182 | | E(HARM)=0.000 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=8.105 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13457.606 grad(E)=2.134 E(BOND)=309.572 E(ANGL)=180.788 | | E(DIHE)=669.664 E(IMPR)=78.453 E(VDW )=583.154 E(ELEC)=-15288.483 | | E(HARM)=0.006 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=8.038 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13467.462 grad(E)=2.118 E(BOND)=306.293 E(ANGL)=179.978 | | E(DIHE)=669.222 E(IMPR)=78.624 E(VDW )=581.034 E(ELEC)=-15292.011 | | E(HARM)=0.082 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=7.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13483.092 grad(E)=1.566 E(BOND)=300.741 E(ANGL)=176.232 | | E(DIHE)=668.935 E(IMPR)=78.235 E(VDW )=578.878 E(ELEC)=-15294.927 | | E(HARM)=0.205 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=7.612 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-13488.156 grad(E)=2.283 E(BOND)=303.082 E(ANGL)=174.158 | | E(DIHE)=668.670 E(IMPR)=77.992 E(VDW )=576.887 E(ELEC)=-15297.782 | | E(HARM)=0.440 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=7.388 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13512.630 grad(E)=2.041 E(BOND)=299.226 E(ANGL)=169.538 | | E(DIHE)=667.924 E(IMPR)=79.287 E(VDW )=572.955 E(ELEC)=-15311.405 | | E(HARM)=1.326 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=6.902 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13513.453 grad(E)=2.442 E(BOND)=301.443 E(ANGL)=169.529 | | E(DIHE)=667.774 E(IMPR)=79.678 E(VDW )=572.190 E(ELEC)=-15314.398 | | E(HARM)=1.611 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=6.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13539.320 grad(E)=2.476 E(BOND)=304.869 E(ANGL)=176.454 | | E(DIHE)=666.811 E(IMPR)=81.922 E(VDW )=565.899 E(ELEC)=-15346.856 | | E(HARM)=3.895 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=6.297 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13539.332 grad(E)=2.528 E(BOND)=305.310 E(ANGL)=176.728 | | E(DIHE)=666.792 E(IMPR)=81.986 E(VDW )=565.778 E(ELEC)=-15347.566 | | E(HARM)=3.959 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=6.288 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13565.584 grad(E)=2.173 E(BOND)=307.055 E(ANGL)=186.536 | | E(DIHE)=665.577 E(IMPR)=85.577 E(VDW )=561.321 E(ELEC)=-15386.736 | | E(HARM)=7.621 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=5.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13565.592 grad(E)=2.213 E(BOND)=307.416 E(ANGL)=186.810 | | E(DIHE)=665.555 E(IMPR)=85.654 E(VDW )=561.254 E(ELEC)=-15387.468 | | E(HARM)=7.704 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=5.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13588.076 grad(E)=2.188 E(BOND)=307.031 E(ANGL)=195.463 | | E(DIHE)=664.584 E(IMPR)=88.423 E(VDW )=560.830 E(ELEC)=-15422.552 | | E(HARM)=11.618 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=5.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13588.415 grad(E)=2.458 E(BOND)=308.997 E(ANGL)=197.084 | | E(DIHE)=664.455 E(IMPR)=88.833 E(VDW )=560.843 E(ELEC)=-15427.377 | | E(HARM)=12.238 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=5.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13610.549 grad(E)=2.282 E(BOND)=316.404 E(ANGL)=210.546 | | E(DIHE)=663.203 E(IMPR)=90.007 E(VDW )=561.276 E(ELEC)=-15476.822 | | E(HARM)=18.155 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=5.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13610.578 grad(E)=2.201 E(BOND)=315.547 E(ANGL)=209.960 | | E(DIHE)=663.245 E(IMPR)=89.962 E(VDW )=561.242 E(ELEC)=-15475.110 | | E(HARM)=17.924 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=5.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13635.036 grad(E)=1.943 E(BOND)=314.967 E(ANGL)=216.561 | | E(DIHE)=662.271 E(IMPR)=90.303 E(VDW )=563.653 E(ELEC)=-15512.692 | | E(HARM)=23.258 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=5.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-13639.309 grad(E)=2.846 E(BOND)=322.631 E(ANGL)=222.616 | | E(DIHE)=661.695 E(IMPR)=90.637 E(VDW )=565.449 E(ELEC)=-15536.460 | | E(HARM)=27.145 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=5.114 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13675.800 grad(E)=2.440 E(BOND)=321.299 E(ANGL)=229.569 | | E(DIHE)=660.566 E(IMPR)=89.943 E(VDW )=571.735 E(ELEC)=-15595.336 | | E(HARM)=38.618 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=4.998 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-13678.604 grad(E)=3.155 E(BOND)=328.216 E(ANGL)=233.956 | | E(DIHE)=660.196 E(IMPR)=89.905 E(VDW )=574.362 E(ELEC)=-15617.113 | | E(HARM)=43.507 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=4.990 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13723.086 grad(E)=2.624 E(BOND)=323.923 E(ANGL)=244.804 | | E(DIHE)=658.760 E(IMPR)=89.953 E(VDW )=585.523 E(ELEC)=-15699.272 | | E(HARM)=64.619 E(CDIH)=3.375 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13723.808 grad(E)=2.952 E(BOND)=327.537 E(ANGL)=247.201 | | E(DIHE)=658.568 E(IMPR)=90.062 E(VDW )=587.337 E(ELEC)=-15711.361 | | E(HARM)=68.125 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=5.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13768.063 grad(E)=2.887 E(BOND)=325.566 E(ANGL)=250.320 | | E(DIHE)=656.892 E(IMPR)=88.699 E(VDW )=600.078 E(ELEC)=-15789.939 | | E(HARM)=92.975 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=5.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13768.793 grad(E)=3.266 E(BOND)=329.530 E(ANGL)=251.511 | | E(DIHE)=656.656 E(IMPR)=88.584 E(VDW )=602.100 E(ELEC)=-15801.556 | | E(HARM)=97.020 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=5.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13809.988 grad(E)=3.260 E(BOND)=333.890 E(ANGL)=247.526 | | E(DIHE)=655.186 E(IMPR)=87.991 E(VDW )=617.038 E(ELEC)=-15889.593 | | E(HARM)=130.202 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=6.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13810.269 grad(E)=3.008 E(BOND)=330.973 E(ANGL)=247.361 | | E(DIHE)=655.293 E(IMPR)=88.006 E(VDW )=615.816 E(ELEC)=-15882.839 | | E(HARM)=127.460 E(CDIH)=1.164 E(NCS )=0.000 E(NOE )=6.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13850.369 grad(E)=2.583 E(BOND)=329.298 E(ANGL)=239.462 | | E(DIHE)=653.471 E(IMPR)=87.444 E(VDW )=626.564 E(ELEC)=-15950.335 | | E(HARM)=155.850 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=6.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-13851.304 grad(E)=2.994 E(BOND)=333.482 E(ANGL)=239.114 | | E(DIHE)=653.165 E(IMPR)=87.412 E(VDW )=628.667 E(ELEC)=-15962.452 | | E(HARM)=161.304 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=6.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13879.365 grad(E)=3.202 E(BOND)=339.471 E(ANGL)=235.431 | | E(DIHE)=650.670 E(IMPR)=87.030 E(VDW )=642.892 E(ELEC)=-16043.321 | | E(HARM)=198.694 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=7.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0002 ----------------------- | Etotal =-13882.450 grad(E)=2.326 E(BOND)=331.164 E(ANGL)=234.439 | | E(DIHE)=651.230 E(IMPR)=86.999 E(VDW )=639.225 E(ELEC)=-16023.823 | | E(HARM)=189.239 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=7.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13902.911 grad(E)=2.046 E(BOND)=328.200 E(ANGL)=229.060 | | E(DIHE)=650.585 E(IMPR)=87.017 E(VDW )=646.204 E(ELEC)=-16059.204 | | E(HARM)=206.156 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=7.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-13903.095 grad(E)=2.244 E(BOND)=329.368 E(ANGL)=228.812 | | E(DIHE)=650.524 E(IMPR)=87.038 E(VDW )=646.969 E(ELEC)=-16062.911 | | E(HARM)=207.990 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=7.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13925.790 grad(E)=1.814 E(BOND)=323.700 E(ANGL)=222.592 | | E(DIHE)=649.878 E(IMPR)=86.783 E(VDW )=653.943 E(ELEC)=-16097.240 | | E(HARM)=225.333 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=7.703 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13926.547 grad(E)=2.147 E(BOND)=325.452 E(ANGL)=222.062 | | E(DIHE)=649.746 E(IMPR)=86.785 E(VDW )=655.575 E(ELEC)=-16104.795 | | E(HARM)=229.303 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=7.764 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13939.418 grad(E)=2.632 E(BOND)=328.810 E(ANGL)=220.478 | | E(DIHE)=648.707 E(IMPR)=87.179 E(VDW )=662.728 E(ELEC)=-16145.488 | | E(HARM)=248.809 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=7.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-13941.871 grad(E)=1.809 E(BOND)=323.124 E(ANGL)=220.004 | | E(DIHE)=648.995 E(IMPR)=87.004 E(VDW )=660.574 E(ELEC)=-16133.848 | | E(HARM)=243.075 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=7.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13955.314 grad(E)=1.572 E(BOND)=321.946 E(ANGL)=219.432 | | E(DIHE)=648.559 E(IMPR)=86.862 E(VDW )=663.733 E(ELEC)=-16156.635 | | E(HARM)=251.678 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=7.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-13956.237 grad(E)=1.985 E(BOND)=324.247 E(ANGL)=219.803 | | E(DIHE)=648.416 E(IMPR)=86.856 E(VDW )=664.881 E(ELEC)=-16164.398 | | E(HARM)=254.702 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=7.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13974.656 grad(E)=1.655 E(BOND)=322.479 E(ANGL)=220.516 | | E(DIHE)=647.660 E(IMPR)=87.169 E(VDW )=668.052 E(ELEC)=-16195.392 | | E(HARM)=265.491 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=7.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13976.250 grad(E)=2.146 E(BOND)=325.687 E(ANGL)=221.915 | | E(DIHE)=647.379 E(IMPR)=87.387 E(VDW )=669.473 E(ELEC)=-16207.619 | | E(HARM)=269.951 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=7.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13994.610 grad(E)=2.065 E(BOND)=330.855 E(ANGL)=229.581 | | E(DIHE)=646.340 E(IMPR)=87.674 E(VDW )=671.648 E(ELEC)=-16255.024 | | E(HARM)=284.860 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=6.885 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.56216 24.57026 11.44326 velocity [A/ps] : 0.01031 -0.01623 -0.00860 ang. mom. [amu A/ps] : 143006.42448 -53062.75037 -25409.59773 kin. ener. [Kcal/mol] : 0.12925 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.56216 24.57026 11.44326 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)=-12873.180 E(kin)=1406.290 temperature=96.776 | | Etotal =-14279.470 grad(E)=2.123 E(BOND)=330.855 E(ANGL)=229.581 | | E(DIHE)=646.340 E(IMPR)=87.674 E(VDW )=671.648 E(ELEC)=-16255.024 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=6.885 | | 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 468478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11502.754 E(kin)=1289.742 temperature=88.756 | | Etotal =-12792.497 grad(E)=16.317 E(BOND)=768.481 E(ANGL)=542.721 | | E(DIHE)=640.468 E(IMPR)=105.562 E(VDW )=637.484 E(ELEC)=-15975.158 | | E(HARM)=476.327 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=9.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12015.234 E(kin)=1232.920 temperature=84.846 | | Etotal =-13248.154 grad(E)=13.478 E(BOND)=606.286 E(ANGL)=453.807 | | E(DIHE)=643.501 E(IMPR)=97.966 E(VDW )=690.445 E(ELEC)=-16118.118 | | E(HARM)=366.219 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=8.720 | | 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 50 steps ----------------------- | E(kin)+E(total)=429.112 E(kin)=146.906 temperature=10.110 | | Etotal =346.417 grad(E)=2.328 E(BOND)=78.716 E(ANGL)=70.304 | | E(DIHE)=2.639 E(IMPR)=6.254 E(VDW )=26.642 E(ELEC)=98.520 | | E(HARM)=165.128 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=0.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11685.308 E(kin)=1464.149 temperature=100.758 | | Etotal =-13149.458 grad(E)=15.761 E(BOND)=612.400 E(ANGL)=526.446 | | E(DIHE)=643.011 E(IMPR)=100.915 E(VDW )=742.338 E(ELEC)=-16210.969 | | E(HARM)=419.269 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=12.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11559.967 E(kin)=1489.903 temperature=102.530 | | Etotal =-13049.870 grad(E)=14.756 E(BOND)=646.302 E(ANGL)=503.758 | | E(DIHE)=641.789 E(IMPR)=106.421 E(VDW )=682.060 E(ELEC)=-16122.966 | | E(HARM)=479.360 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=10.296 | | 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)=62.689 E(kin)=103.328 temperature=7.111 | | Etotal =123.423 grad(E)=1.614 E(BOND)=69.820 E(ANGL)=54.441 | | E(DIHE)=1.260 E(IMPR)=2.693 E(VDW )=35.852 E(ELEC)=90.738 | | E(HARM)=31.664 E(CDIH)=0.710 E(NCS )=0.000 E(NOE )=1.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11787.600 E(kin)=1361.411 temperature=93.688 | | Etotal =-13149.012 grad(E)=14.117 E(BOND)=626.294 E(ANGL)=478.783 | | E(DIHE)=642.645 E(IMPR)=102.193 E(VDW )=686.252 E(ELEC)=-16120.542 | | E(HARM)=422.789 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=9.508 | | 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 100 steps ----------------------- | E(kin)+E(total)=381.904 E(kin)=180.663 temperature=12.433 | | Etotal =278.295 grad(E)=2.102 E(BOND)=77.044 E(ANGL)=67.654 | | E(DIHE)=2.238 E(IMPR)=6.407 E(VDW )=31.862 E(ELEC)=94.740 | | E(HARM)=131.663 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=1.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11676.161 E(kin)=1517.484 temperature=104.428 | | Etotal =-13193.646 grad(E)=13.522 E(BOND)=615.515 E(ANGL)=434.841 | | E(DIHE)=654.381 E(IMPR)=98.989 E(VDW )=677.456 E(ELEC)=-16121.593 | | E(HARM)=432.539 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=10.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11688.029 E(kin)=1453.269 temperature=100.009 | | Etotal =-13141.298 grad(E)=14.346 E(BOND)=629.352 E(ANGL)=486.406 | | E(DIHE)=650.035 E(IMPR)=97.621 E(VDW )=697.158 E(ELEC)=-16133.592 | | E(HARM)=417.811 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=10.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.679 E(kin)=85.551 temperature=5.887 | | Etotal =82.763 grad(E)=1.398 E(BOND)=60.896 E(ANGL)=38.588 | | E(DIHE)=3.639 E(IMPR)=1.298 E(VDW )=20.251 E(ELEC)=28.282 | | E(HARM)=7.764 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=1.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11754.410 E(kin)=1392.031 temperature=95.795 | | Etotal =-13146.441 grad(E)=14.193 E(BOND)=627.314 E(ANGL)=481.324 | | E(DIHE)=645.108 E(IMPR)=100.669 E(VDW )=689.887 E(ELEC)=-16124.892 | | E(HARM)=421.130 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=9.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=315.421 E(kin)=161.475 temperature=11.112 | | Etotal =232.225 grad(E)=1.900 E(BOND)=72.079 E(ANGL)=59.671 | | E(DIHE)=4.460 E(IMPR)=5.708 E(VDW )=28.981 E(ELEC)=79.298 | | E(HARM)=107.622 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=1.474 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11696.379 E(kin)=1406.472 temperature=96.789 | | Etotal =-13102.851 grad(E)=14.795 E(BOND)=667.472 E(ANGL)=481.134 | | E(DIHE)=652.187 E(IMPR)=101.055 E(VDW )=683.654 E(ELEC)=-16144.963 | | E(HARM)=443.238 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=10.457 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11679.163 E(kin)=1455.730 temperature=100.179 | | Etotal =-13134.893 grad(E)=14.402 E(BOND)=621.410 E(ANGL)=485.207 | | E(DIHE)=656.704 E(IMPR)=103.473 E(VDW )=674.096 E(ELEC)=-16133.649 | | E(HARM)=445.805 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=9.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.215 E(kin)=62.035 temperature=4.269 | | Etotal =59.624 grad(E)=0.854 E(BOND)=47.999 E(ANGL)=25.759 | | E(DIHE)=1.956 E(IMPR)=1.996 E(VDW )=7.658 E(ELEC)=11.349 | | E(HARM)=4.459 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=1.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11735.598 E(kin)=1407.956 temperature=96.891 | | Etotal =-13143.554 grad(E)=14.246 E(BOND)=625.838 E(ANGL)=482.295 | | E(DIHE)=648.007 E(IMPR)=101.370 E(VDW )=685.940 E(ELEC)=-16127.081 | | E(HARM)=427.299 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=9.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=275.167 E(kin)=145.872 temperature=10.038 | | Etotal =203.372 grad(E)=1.702 E(BOND)=66.926 E(ANGL)=53.284 | | E(DIHE)=6.410 E(IMPR)=5.187 E(VDW )=26.294 E(ELEC)=69.013 | | E(HARM)=93.840 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=1.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.56221 24.57559 11.44463 velocity [A/ps] : 0.01048 -0.03593 0.00349 ang. mom. [amu A/ps] : 157515.10950 -45927.15799 -74894.07068 kin. ener. [Kcal/mol] : 0.41161 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.56221 24.57559 11.44463 velocity [A/ps] : 0.03210 0.01893 0.00866 ang. mom. [amu A/ps] :-116690.08070 114481.79662 -68054.56882 kin. ener. [Kcal/mol] : 0.42629 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.56221 24.57559 11.44463 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)=-10619.310 E(kin)=2926.780 temperature=201.412 | | Etotal =-13546.089 grad(E)=14.528 E(BOND)=667.472 E(ANGL)=481.134 | | E(DIHE)=652.187 E(IMPR)=101.055 E(VDW )=683.654 E(ELEC)=-16144.963 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=10.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8755.638 E(kin)=2750.785 temperature=189.300 | | Etotal =-11506.424 grad(E)=23.521 E(BOND)=1273.575 E(ANGL)=828.405 | | E(DIHE)=652.993 E(IMPR)=123.202 E(VDW )=641.400 E(ELEC)=-15899.560 | | E(HARM)=856.274 E(CDIH)=3.611 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9473.783 E(kin)=2601.864 temperature=179.052 | | Etotal =-12075.648 grad(E)=21.177 E(BOND)=1039.732 E(ANGL)=756.032 | | E(DIHE)=653.947 E(IMPR)=111.365 E(VDW )=718.624 E(ELEC)=-16055.319 | | E(HARM)=684.010 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=11.810 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=606.802 E(kin)=185.203 temperature=12.745 | | Etotal =500.750 grad(E)=1.743 E(BOND)=105.351 E(ANGL)=77.232 | | E(DIHE)=1.379 E(IMPR)=6.564 E(VDW )=48.191 E(ELEC)=104.493 | | E(HARM)=292.746 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=1.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8838.194 E(kin)=2926.118 temperature=201.366 | | Etotal =-11764.312 grad(E)=23.445 E(BOND)=1122.769 E(ANGL)=855.841 | | E(DIHE)=654.651 E(IMPR)=111.358 E(VDW )=707.493 E(ELEC)=-16020.532 | | E(HARM)=784.039 E(CDIH)=7.792 E(NCS )=0.000 E(NOE )=12.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8758.834 E(kin)=2925.491 temperature=201.323 | | Etotal =-11684.325 grad(E)=22.600 E(BOND)=1124.784 E(ANGL)=822.992 | | E(DIHE)=653.442 E(IMPR)=115.852 E(VDW )=666.156 E(ELEC)=-15898.621 | | E(HARM)=814.611 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=11.474 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.638 E(kin)=96.755 temperature=6.658 | | Etotal =103.742 grad(E)=0.950 E(BOND)=70.844 E(ANGL)=45.488 | | E(DIHE)=1.902 E(IMPR)=3.868 E(VDW )=19.949 E(ELEC)=56.929 | | E(HARM)=13.246 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=1.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9116.309 E(kin)=2763.678 temperature=190.187 | | Etotal =-11879.986 grad(E)=21.888 E(BOND)=1082.258 E(ANGL)=789.512 | | E(DIHE)=653.694 E(IMPR)=113.609 E(VDW )=692.390 E(ELEC)=-15976.970 | | E(HARM)=749.311 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=11.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=558.979 E(kin)=219.122 temperature=15.079 | | Etotal =411.144 grad(E)=1.574 E(BOND)=99.334 E(ANGL)=71.679 | | E(DIHE)=1.680 E(IMPR)=5.835 E(VDW )=45.259 E(ELEC)=114.972 | | E(HARM)=217.260 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=1.386 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8768.906 E(kin)=2907.723 temperature=200.100 | | Etotal =-11676.628 grad(E)=22.500 E(BOND)=1114.274 E(ANGL)=822.321 | | E(DIHE)=657.586 E(IMPR)=110.802 E(VDW )=680.700 E(ELEC)=-15903.635 | | E(HARM)=818.238 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=19.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8831.438 E(kin)=2893.518 temperature=199.123 | | Etotal =-11724.956 grad(E)=22.397 E(BOND)=1110.925 E(ANGL)=822.916 | | E(DIHE)=653.996 E(IMPR)=110.231 E(VDW )=728.788 E(ELEC)=-15944.851 | | E(HARM)=774.404 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=14.560 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.149 E(kin)=75.836 temperature=5.219 | | Etotal =82.241 grad(E)=0.785 E(BOND)=56.547 E(ANGL)=34.862 | | E(DIHE)=2.063 E(IMPR)=1.402 E(VDW )=22.802 E(ELEC)=42.155 | | E(HARM)=22.546 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=2.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9021.352 E(kin)=2806.958 temperature=193.166 | | Etotal =-11828.310 grad(E)=22.058 E(BOND)=1091.813 E(ANGL)=800.647 | | E(DIHE)=653.795 E(IMPR)=112.483 E(VDW )=704.523 E(ELEC)=-15966.264 | | E(HARM)=757.675 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=12.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=476.069 E(kin)=194.096 temperature=13.357 | | Etotal =346.827 grad(E)=1.384 E(BOND)=88.469 E(ANGL)=63.862 | | E(DIHE)=1.822 E(IMPR)=5.088 E(VDW )=42.817 E(ELEC)=98.152 | | E(HARM)=178.262 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=2.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8882.120 E(kin)=2993.910 temperature=206.031 | | Etotal =-11876.031 grad(E)=21.641 E(BOND)=1086.356 E(ANGL)=765.722 | | E(DIHE)=657.753 E(IMPR)=109.245 E(VDW )=740.276 E(ELEC)=-16013.464 | | E(HARM)=760.642 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=13.720 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8797.531 E(kin)=2927.196 temperature=201.440 | | Etotal =-11724.727 grad(E)=22.451 E(BOND)=1117.481 E(ANGL)=817.096 | | E(DIHE)=658.168 E(IMPR)=112.904 E(VDW )=689.613 E(ELEC)=-15939.659 | | E(HARM)=801.316 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=14.028 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.631 E(kin)=54.828 temperature=3.773 | | Etotal =70.735 grad(E)=0.482 E(BOND)=44.571 E(ANGL)=24.879 | | E(DIHE)=2.999 E(IMPR)=1.756 E(VDW )=25.000 E(ELEC)=49.357 | | E(HARM)=25.726 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=2.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8965.397 E(kin)=2837.017 temperature=195.234 | | Etotal =-11802.414 grad(E)=22.156 E(BOND)=1098.230 E(ANGL)=804.759 | | E(DIHE)=654.888 E(IMPR)=112.588 E(VDW )=700.795 E(ELEC)=-15959.612 | | E(HARM)=768.585 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=12.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=423.860 E(kin)=178.093 temperature=12.256 | | Etotal =305.744 grad(E)=1.234 E(BOND)=80.562 E(ANGL)=57.133 | | E(DIHE)=2.885 E(IMPR)=4.497 E(VDW )=39.660 E(ELEC)=89.259 | | E(HARM)=156.063 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=2.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55808 24.57728 11.44547 velocity [A/ps] : 0.00819 0.00719 -0.00985 ang. mom. [amu A/ps] : -16155.56291 16489.58289 -41774.41309 kin. ener. [Kcal/mol] : 0.06284 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55808 24.57728 11.44547 velocity [A/ps] : -0.02561 0.02093 -0.02711 ang. mom. [amu A/ps] : -48808.43900-214585.76587-109977.28087 kin. ener. [Kcal/mol] : 0.53266 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55808 24.57728 11.44547 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)=-8244.147 E(kin)=4392.526 temperature=302.280 | | Etotal =-12636.672 grad(E)=21.225 E(BOND)=1086.356 E(ANGL)=765.722 | | E(DIHE)=657.753 E(IMPR)=109.245 E(VDW )=740.276 E(ELEC)=-16013.464 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=13.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5874.296 E(kin)=4180.705 temperature=287.703 | | Etotal =-10055.001 grad(E)=29.271 E(BOND)=1781.767 E(ANGL)=1171.182 | | E(DIHE)=655.653 E(IMPR)=131.993 E(VDW )=651.290 E(ELEC)=-15687.485 | | E(HARM)=1219.518 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=16.077 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6814.551 E(kin)=3970.649 temperature=273.247 | | Etotal =-10785.200 grad(E)=27.108 E(BOND)=1505.894 E(ANGL)=1077.343 | | E(DIHE)=654.234 E(IMPR)=118.602 E(VDW )=747.224 E(ELEC)=-15864.318 | | E(HARM)=954.914 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=15.810 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=788.802 E(kin)=223.299 temperature=15.367 | | Etotal =668.477 grad(E)=1.719 E(BOND)=120.975 E(ANGL)=101.545 | | E(DIHE)=3.272 E(IMPR)=7.483 E(VDW )=68.382 E(ELEC)=157.709 | | E(HARM)=404.161 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=2.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5927.614 E(kin)=4349.483 temperature=299.318 | | Etotal =-10277.097 grad(E)=29.394 E(BOND)=1592.716 E(ANGL)=1245.842 | | E(DIHE)=646.538 E(IMPR)=127.468 E(VDW )=782.632 E(ELEC)=-15827.042 | | E(HARM)=1130.425 E(CDIH)=8.771 E(NCS )=0.000 E(NOE )=15.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5879.138 E(kin)=4373.350 temperature=300.960 | | Etotal =-10252.488 grad(E)=28.672 E(BOND)=1635.904 E(ANGL)=1178.306 | | E(DIHE)=650.482 E(IMPR)=133.160 E(VDW )=714.738 E(ELEC)=-15722.768 | | E(HARM)=1135.690 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=15.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.159 E(kin)=83.264 temperature=5.730 | | Etotal =86.041 grad(E)=0.743 E(BOND)=72.019 E(ANGL)=49.946 | | E(DIHE)=2.745 E(IMPR)=2.803 E(VDW )=35.967 E(ELEC)=65.145 | | E(HARM)=20.739 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=1.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6346.844 E(kin)=4172.000 temperature=287.104 | | Etotal =-10518.844 grad(E)=27.890 E(BOND)=1570.899 E(ANGL)=1127.825 | | E(DIHE)=652.358 E(IMPR)=125.881 E(VDW )=730.981 E(ELEC)=-15793.543 | | E(HARM)=1045.302 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=15.637 | | E(COUP)=0.000 E(CARB)=0.000 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)=728.128 E(kin)=262.564 temperature=18.069 | | Etotal =545.965 grad(E)=1.538 E(BOND)=118.897 E(ANGL)=94.612 | | E(DIHE)=3.555 E(IMPR)=9.214 E(VDW )=56.998 E(ELEC)=139.882 | | E(HARM)=300.097 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=2.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5888.976 E(kin)=4384.643 temperature=301.737 | | Etotal =-10273.619 grad(E)=28.495 E(BOND)=1597.658 E(ANGL)=1161.521 | | E(DIHE)=660.065 E(IMPR)=133.900 E(VDW )=726.352 E(ELEC)=-15665.820 | | E(HARM)=1089.550 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=18.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5942.238 E(kin)=4352.732 temperature=299.541 | | Etotal =-10294.970 grad(E)=28.554 E(BOND)=1612.225 E(ANGL)=1180.905 | | E(DIHE)=651.724 E(IMPR)=127.147 E(VDW )=737.181 E(ELEC)=-15719.969 | | E(HARM)=1091.326 E(CDIH)=6.811 E(NCS )=0.000 E(NOE )=17.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.162 E(kin)=86.025 temperature=5.920 | | Etotal =91.470 grad(E)=0.758 E(BOND)=67.265 E(ANGL)=42.988 | | E(DIHE)=3.830 E(IMPR)=1.928 E(VDW )=27.478 E(ELEC)=61.459 | | E(HARM)=19.689 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=2.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6211.976 E(kin)=4232.244 temperature=291.249 | | Etotal =-10444.219 grad(E)=28.112 E(BOND)=1584.674 E(ANGL)=1145.518 | | E(DIHE)=652.147 E(IMPR)=126.303 E(VDW )=733.048 E(ELEC)=-15769.018 | | E(HARM)=1060.643 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=16.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=624.654 E(kin)=235.977 temperature=16.239 | | Etotal =461.135 grad(E)=1.366 E(BOND)=106.358 E(ANGL)=84.910 | | E(DIHE)=3.661 E(IMPR)=7.629 E(VDW )=49.255 E(ELEC)=124.526 | | E(HARM)=246.249 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=2.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5956.898 E(kin)=4503.896 temperature=309.944 | | Etotal =-10460.794 grad(E)=27.574 E(BOND)=1572.645 E(ANGL)=1099.497 | | E(DIHE)=656.062 E(IMPR)=134.888 E(VDW )=713.629 E(ELEC)=-15710.953 | | E(HARM)=1054.391 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=13.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5912.069 E(kin)=4373.173 temperature=300.948 | | Etotal =-10285.242 grad(E)=28.592 E(BOND)=1628.790 E(ANGL)=1163.862 | | E(DIHE)=657.799 E(IMPR)=128.682 E(VDW )=748.089 E(ELEC)=-15732.432 | | E(HARM)=1100.300 E(CDIH)=7.001 E(NCS )=0.000 E(NOE )=12.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.036 E(kin)=64.302 temperature=4.425 | | Etotal =67.731 grad(E)=0.581 E(BOND)=56.219 E(ANGL)=30.844 | | E(DIHE)=2.083 E(IMPR)=3.519 E(VDW )=18.507 E(ELEC)=44.669 | | E(HARM)=21.975 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=2.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6136.999 E(kin)=4267.476 temperature=293.674 | | Etotal =-10404.475 grad(E)=28.232 E(BOND)=1595.703 E(ANGL)=1150.104 | | E(DIHE)=653.560 E(IMPR)=126.897 E(VDW )=736.808 E(ELEC)=-15759.872 | | E(HARM)=1070.557 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=15.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=556.400 E(kin)=215.689 temperature=14.843 | | Etotal =406.657 grad(E)=1.236 E(BOND)=98.179 E(ANGL)=75.553 | | E(DIHE)=4.139 E(IMPR)=6.914 E(VDW )=44.131 E(ELEC)=111.265 | | E(HARM)=214.230 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=2.963 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.56397 24.57411 11.44635 velocity [A/ps] : 0.00862 0.02597 0.02864 ang. mom. [amu A/ps] : 52013.13918 20302.26228 338114.20594 kin. ener. [Kcal/mol] : 0.45709 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.56397 24.57411 11.44635 velocity [A/ps] : 0.05072 -0.01192 0.03661 ang. mom. [amu A/ps] : 81550.49551 223405.52618 38890.40792 kin. ener. [Kcal/mol] : 1.18122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.56397 24.57411 11.44635 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)=-5754.369 E(kin)=5760.816 temperature=396.441 | | Etotal =-11515.185 grad(E)=27.075 E(BOND)=1572.645 E(ANGL)=1099.497 | | E(DIHE)=656.062 E(IMPR)=134.888 E(VDW )=713.629 E(ELEC)=-15710.953 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=13.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2841.160 E(kin)=5708.262 temperature=392.824 | | Etotal =-8549.422 grad(E)=33.627 E(BOND)=2182.523 E(ANGL)=1488.452 | | E(DIHE)=642.459 E(IMPR)=154.409 E(VDW )=567.763 E(ELEC)=-15203.377 | | E(HARM)=1588.751 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=24.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4055.965 E(kin)=5335.539 temperature=367.175 | | Etotal =-9391.503 grad(E)=31.958 E(BOND)=1979.832 E(ANGL)=1389.715 | | E(DIHE)=650.373 E(IMPR)=139.102 E(VDW )=680.021 E(ELEC)=-15485.443 | | E(HARM)=1227.493 E(CDIH)=8.661 E(NCS )=0.000 E(NOE )=18.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=971.334 E(kin)=236.815 temperature=16.297 | | Etotal =846.972 grad(E)=1.654 E(BOND)=151.197 E(ANGL)=113.347 | | E(DIHE)=5.153 E(IMPR)=12.995 E(VDW )=78.377 E(ELEC)=147.710 | | E(HARM)=550.224 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=3.379 | | 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 469374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2825.315 E(kin)=5836.214 temperature=401.630 | | Etotal =-8661.529 grad(E)=34.278 E(BOND)=2096.067 E(ANGL)=1583.602 | | E(DIHE)=638.732 E(IMPR)=155.258 E(VDW )=738.748 E(ELEC)=-15339.133 | | E(HARM)=1434.089 E(CDIH)=7.904 E(NCS )=0.000 E(NOE )=23.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2782.409 E(kin)=5814.960 temperature=400.167 | | Etotal =-8597.368 grad(E)=33.849 E(BOND)=2159.600 E(ANGL)=1525.583 | | E(DIHE)=636.821 E(IMPR)=154.703 E(VDW )=650.167 E(ELEC)=-15223.578 | | E(HARM)=1471.256 E(CDIH)=8.067 E(NCS )=0.000 E(NOE )=20.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.220 E(kin)=83.826 temperature=5.769 | | Etotal =86.622 grad(E)=0.647 E(BOND)=55.367 E(ANGL)=52.968 | | E(DIHE)=4.745 E(IMPR)=3.336 E(VDW )=39.958 E(ELEC)=40.517 | | E(HARM)=31.503 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=3.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3419.187 E(kin)=5575.249 temperature=383.671 | | Etotal =-8994.436 grad(E)=32.903 E(BOND)=2069.716 E(ANGL)=1457.649 | | E(DIHE)=643.597 E(IMPR)=146.903 E(VDW )=665.094 E(ELEC)=-15354.511 | | E(HARM)=1349.374 E(CDIH)=8.364 E(NCS )=0.000 E(NOE )=19.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=936.819 E(kin)=298.354 temperature=20.532 | | Etotal =721.176 grad(E)=1.572 E(BOND)=145.059 E(ANGL)=111.542 | | E(DIHE)=8.393 E(IMPR)=12.282 E(VDW )=63.974 E(ELEC)=169.921 | | E(HARM)=408.319 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=3.483 | | 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 469978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2963.948 E(kin)=5797.854 temperature=398.990 | | Etotal =-8761.801 grad(E)=33.308 E(BOND)=2129.143 E(ANGL)=1456.115 | | E(DIHE)=642.072 E(IMPR)=152.774 E(VDW )=663.285 E(ELEC)=-15236.625 | | E(HARM)=1393.253 E(CDIH)=6.280 E(NCS )=0.000 E(NOE )=31.902 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2910.375 E(kin)=5832.942 temperature=401.404 | | Etotal =-8743.317 grad(E)=33.593 E(BOND)=2130.917 E(ANGL)=1504.224 | | E(DIHE)=637.600 E(IMPR)=138.773 E(VDW )=710.537 E(ELEC)=-15300.703 | | E(HARM)=1401.687 E(CDIH)=9.891 E(NCS )=0.000 E(NOE )=23.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.913 E(kin)=80.790 temperature=5.560 | | Etotal =93.032 grad(E)=0.640 E(BOND)=55.390 E(ANGL)=43.215 | | E(DIHE)=4.061 E(IMPR)=8.367 E(VDW )=52.332 E(ELEC)=57.313 | | E(HARM)=36.733 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=4.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3249.583 E(kin)=5661.147 temperature=389.582 | | Etotal =-8910.730 grad(E)=33.133 E(BOND)=2090.116 E(ANGL)=1473.174 | | E(DIHE)=641.598 E(IMPR)=144.193 E(VDW )=680.242 E(ELEC)=-15336.575 | | E(HARM)=1366.812 E(CDIH)=8.873 E(NCS )=0.000 E(NOE )=20.837 | | 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 150 steps ----------------------- | E(kin)+E(total)=802.307 E(kin)=276.181 temperature=19.006 | | Etotal =603.016 grad(E)=1.375 E(BOND)=126.029 E(ANGL)=96.948 | | E(DIHE)=7.775 E(IMPR)=11.772 E(VDW )=64.033 E(ELEC)=144.870 | | E(HARM)=334.974 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=4.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2924.352 E(kin)=5964.273 temperature=410.442 | | Etotal =-8888.625 grad(E)=32.866 E(BOND)=2072.250 E(ANGL)=1433.452 | | E(DIHE)=651.340 E(IMPR)=153.559 E(VDW )=698.599 E(ELEC)=-15301.009 | | E(HARM)=1377.422 E(CDIH)=6.627 E(NCS )=0.000 E(NOE )=19.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2954.178 E(kin)=5810.115 temperature=399.834 | | Etotal =-8764.294 grad(E)=33.511 E(BOND)=2129.503 E(ANGL)=1500.765 | | E(DIHE)=647.279 E(IMPR)=157.130 E(VDW )=702.075 E(ELEC)=-15343.047 | | E(HARM)=1413.691 E(CDIH)=8.719 E(NCS )=0.000 E(NOE )=19.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.529 E(kin)=61.798 temperature=4.253 | | Etotal =62.910 grad(E)=0.477 E(BOND)=37.162 E(ANGL)=37.150 | | E(DIHE)=4.205 E(IMPR)=5.030 E(VDW )=17.019 E(ELEC)=50.389 | | E(HARM)=11.763 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=4.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3175.732 E(kin)=5698.389 temperature=392.145 | | Etotal =-8874.121 grad(E)=33.228 E(BOND)=2099.963 E(ANGL)=1480.072 | | E(DIHE)=643.018 E(IMPR)=147.427 E(VDW )=685.700 E(ELEC)=-15338.193 | | E(HARM)=1378.532 E(CDIH)=8.834 E(NCS )=0.000 E(NOE )=20.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=706.562 E(kin)=249.645 temperature=17.180 | | Etotal =527.002 grad(E)=1.225 E(BOND)=112.020 E(ANGL)=86.816 | | E(DIHE)=7.471 E(IMPR)=11.902 E(VDW )=56.894 E(ELEC)=127.996 | | E(HARM)=290.865 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=4.522 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55520 24.57946 11.44764 velocity [A/ps] : -0.00028 -0.01329 0.06599 ang. mom. [amu A/ps] : -3929.49128-160705.77710 -3998.87097 kin. ener. [Kcal/mol] : 1.31992 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55520 24.57946 11.44764 velocity [A/ps] : -0.01742 -0.00948 0.00572 ang. mom. [amu A/ps] : 202026.74544 -3721.20620 -58643.86531 kin. ener. [Kcal/mol] : 0.12404 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55520 24.57946 11.44764 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)=-3069.547 E(kin)=7196.499 temperature=495.240 | | Etotal =-10266.047 grad(E)=32.342 E(BOND)=2072.250 E(ANGL)=1433.452 | | E(DIHE)=651.340 E(IMPR)=153.559 E(VDW )=698.599 E(ELEC)=-15301.009 | | E(HARM)=0.000 E(CDIH)=6.627 E(NCS )=0.000 E(NOE )=19.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=239.347 E(kin)=7176.819 temperature=493.886 | | Etotal =-6937.473 grad(E)=37.952 E(BOND)=2530.263 E(ANGL)=1886.199 | | E(DIHE)=653.475 E(IMPR)=182.366 E(VDW )=464.594 E(ELEC)=-14595.643 | | E(HARM)=1917.191 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=17.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1189.489 E(kin)=6723.384 temperature=462.682 | | Etotal =-7912.873 grad(E)=36.471 E(BOND)=2399.548 E(ANGL)=1765.412 | | E(DIHE)=652.985 E(IMPR)=158.552 E(VDW )=617.722 E(ELEC)=-14994.496 | | E(HARM)=1456.674 E(CDIH)=10.036 E(NCS )=0.000 E(NOE )=20.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1118.805 E(kin)=268.037 temperature=18.445 | | Etotal =1003.608 grad(E)=1.610 E(BOND)=161.875 E(ANGL)=117.239 | | E(DIHE)=3.268 E(IMPR)=10.674 E(VDW )=98.675 E(ELEC)=218.472 | | E(HARM)=651.971 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=4.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=118.396 E(kin)=7276.260 temperature=500.729 | | Etotal =-7157.864 grad(E)=38.746 E(BOND)=2671.307 E(ANGL)=1967.826 | | E(DIHE)=654.117 E(IMPR)=165.466 E(VDW )=743.111 E(ELEC)=-15148.334 | | E(HARM)=1749.778 E(CDIH)=7.983 E(NCS )=0.000 E(NOE )=30.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=260.737 E(kin)=7289.903 temperature=501.668 | | Etotal =-7029.165 grad(E)=38.425 E(BOND)=2635.737 E(ANGL)=1919.622 | | E(DIHE)=653.657 E(IMPR)=168.366 E(VDW )=595.360 E(ELEC)=-14807.405 | | E(HARM)=1772.292 E(CDIH)=10.357 E(NCS )=0.000 E(NOE )=22.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.943 E(kin)=103.966 temperature=7.155 | | Etotal =140.875 grad(E)=0.687 E(BOND)=59.373 E(ANGL)=58.816 | | E(DIHE)=1.188 E(IMPR)=6.594 E(VDW )=80.886 E(ELEC)=164.915 | | E(HARM)=46.069 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=3.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-464.376 E(kin)=7006.643 temperature=482.175 | | Etotal =-7471.019 grad(E)=37.448 E(BOND)=2517.643 E(ANGL)=1842.517 | | E(DIHE)=653.321 E(IMPR)=163.459 E(VDW )=606.541 E(ELEC)=-14900.950 | | E(HARM)=1614.483 E(CDIH)=10.196 E(NCS )=0.000 E(NOE )=21.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1074.675 E(kin)=348.658 temperature=23.994 | | Etotal =841.886 grad(E)=1.577 E(BOND)=169.737 E(ANGL)=120.612 | | E(DIHE)=2.482 E(IMPR)=10.138 E(VDW )=90.910 E(ELEC)=214.975 | | E(HARM)=488.362 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=4.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-24.553 E(kin)=7216.724 temperature=496.632 | | Etotal =-7241.277 grad(E)=37.924 E(BOND)=2576.991 E(ANGL)=1904.779 | | E(DIHE)=655.971 E(IMPR)=154.036 E(VDW )=643.846 E(ELEC)=-14936.259 | | E(HARM)=1722.147 E(CDIH)=11.165 E(NCS )=0.000 E(NOE )=26.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-49.483 E(kin)=7286.457 temperature=501.431 | | Etotal =-7335.941 grad(E)=37.971 E(BOND)=2592.356 E(ANGL)=1887.802 | | E(DIHE)=649.588 E(IMPR)=153.221 E(VDW )=737.150 E(ELEC)=-15106.684 | | E(HARM)=1716.740 E(CDIH)=8.937 E(NCS )=0.000 E(NOE )=24.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.917 E(kin)=81.995 temperature=5.643 | | Etotal =73.676 grad(E)=0.460 E(BOND)=40.139 E(ANGL)=49.092 | | E(DIHE)=4.298 E(IMPR)=7.877 E(VDW )=52.049 E(ELEC)=65.848 | | E(HARM)=26.751 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=5.038 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-326.078 E(kin)=7099.914 temperature=488.593 | | Etotal =-7425.993 grad(E)=37.622 E(BOND)=2542.547 E(ANGL)=1857.612 | | E(DIHE)=652.077 E(IMPR)=160.046 E(VDW )=650.077 E(ELEC)=-14969.528 | | E(HARM)=1648.569 E(CDIH)=9.777 E(NCS )=0.000 E(NOE )=22.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=899.689 E(kin)=317.304 temperature=21.836 | | Etotal =691.649 grad(E)=1.338 E(BOND)=144.861 E(ANGL)=104.677 | | E(DIHE)=3.655 E(IMPR)=10.607 E(VDW )=101.013 E(ELEC)=204.109 | | E(HARM)=401.946 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=4.716 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=53.751 E(kin)=7384.818 temperature=508.200 | | Etotal =-7331.067 grad(E)=37.519 E(BOND)=2600.808 E(ANGL)=1807.244 | | E(DIHE)=660.514 E(IMPR)=176.500 E(VDW )=614.186 E(ELEC)=-14906.778 | | E(HARM)=1680.363 E(CDIH)=10.215 E(NCS )=0.000 E(NOE )=25.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=11.345 E(kin)=7256.981 temperature=499.402 | | Etotal =-7245.636 grad(E)=37.969 E(BOND)=2593.280 E(ANGL)=1889.258 | | E(DIHE)=652.957 E(IMPR)=168.562 E(VDW )=596.490 E(ELEC)=-14889.315 | | E(HARM)=1711.082 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=23.076 | | 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)=31.344 E(kin)=49.768 temperature=3.425 | | Etotal =56.315 grad(E)=0.262 E(BOND)=54.759 E(ANGL)=43.971 | | E(DIHE)=5.646 E(IMPR)=6.028 E(VDW )=19.425 E(ELEC)=38.693 | | E(HARM)=22.111 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=1.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-241.723 E(kin)=7139.181 temperature=491.296 | | Etotal =-7380.904 grad(E)=37.709 E(BOND)=2555.230 E(ANGL)=1865.523 | | E(DIHE)=652.297 E(IMPR)=162.175 E(VDW )=636.680 E(ELEC)=-14949.475 | | E(HARM)=1664.197 E(CDIH)=9.576 E(NCS )=0.000 E(NOE )=22.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=792.890 E(kin)=284.176 temperature=19.556 | | Etotal =604.712 grad(E)=1.175 E(BOND)=130.272 E(ANGL)=94.282 | | E(DIHE)=4.258 E(IMPR)=10.347 E(VDW )=91.025 E(ELEC)=181.180 | | E(HARM)=349.322 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=4.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : 0.00019 0.03361 -0.03270 ang. mom. [amu A/ps] : -33762.39406 -94797.87720 -47538.59162 kin. ener. [Kcal/mol] : 0.64051 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : -0.06828 -0.00673 0.02247 ang. mom. [amu A/ps] : 178616.56554 -35334.61668 -10929.79898 kin. ener. [Kcal/mol] : 1.51838 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 469469 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)=-369.252 E(kin)=7321.150 temperature=503.818 | | Etotal =-7690.402 grad(E)=37.143 E(BOND)=2600.808 E(ANGL)=1807.244 | | E(DIHE)=1981.542 E(IMPR)=176.500 E(VDW )=614.186 E(ELEC)=-14906.778 | | E(HARM)=0.000 E(CDIH)=10.215 E(NCS )=0.000 E(NOE )=25.881 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-291.714 E(kin)=7416.927 temperature=510.409 | | Etotal =-7708.641 grad(E)=36.938 E(BOND)=2384.465 E(ANGL)=1996.661 | | E(DIHE)=1673.989 E(IMPR)=179.868 E(VDW )=467.922 E(ELEC)=-14459.282 | | E(HARM)=0.000 E(CDIH)=17.262 E(NCS )=0.000 E(NOE )=30.474 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-264.057 E(kin)=7258.425 temperature=499.502 | | Etotal =-7522.482 grad(E)=37.453 E(BOND)=2503.068 E(ANGL)=2017.965 | | E(DIHE)=1791.219 E(IMPR)=177.434 E(VDW )=646.839 E(ELEC)=-14699.882 | | E(HARM)=0.000 E(CDIH)=14.988 E(NCS )=0.000 E(NOE )=25.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.950 E(kin)=94.746 temperature=6.520 | | Etotal =113.945 grad(E)=0.450 E(BOND)=68.345 E(ANGL)=51.820 | | E(DIHE)=78.172 E(IMPR)=5.006 E(VDW )=84.857 E(ELEC)=157.349 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=2.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-619.866 E(kin)=7277.802 temperature=500.835 | | Etotal =-7897.667 grad(E)=37.005 E(BOND)=2410.795 E(ANGL)=2098.514 | | E(DIHE)=1571.529 E(IMPR)=210.135 E(VDW )=379.272 E(ELEC)=-14620.530 | | E(HARM)=0.000 E(CDIH)=14.785 E(NCS )=0.000 E(NOE )=37.831 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-512.796 E(kin)=7303.395 temperature=502.596 | | Etotal =-7816.191 grad(E)=37.102 E(BOND)=2455.817 E(ANGL)=2065.164 | | E(DIHE)=1619.318 E(IMPR)=192.965 E(VDW )=405.244 E(ELEC)=-14601.055 | | E(HARM)=0.000 E(CDIH)=13.927 E(NCS )=0.000 E(NOE )=32.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.652 E(kin)=68.781 temperature=4.733 | | Etotal =97.752 grad(E)=0.324 E(BOND)=61.923 E(ANGL)=41.819 | | E(DIHE)=27.071 E(IMPR)=9.642 E(VDW )=28.200 E(ELEC)=56.484 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=3.171 | | 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)=-388.426 E(kin)=7280.910 temperature=501.049 | | Etotal =-7669.337 grad(E)=37.278 E(BOND)=2479.442 E(ANGL)=2041.565 | | E(DIHE)=1705.268 E(IMPR)=185.199 E(VDW )=526.041 E(ELEC)=-14650.469 | | E(HARM)=0.000 E(CDIH)=14.457 E(NCS )=0.000 E(NOE )=29.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.921 E(kin)=85.787 temperature=5.904 | | Etotal =181.206 grad(E)=0.430 E(BOND)=69.361 E(ANGL)=52.669 | | E(DIHE)=103.968 E(IMPR)=10.923 E(VDW )=136.345 E(ELEC)=128.126 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=4.496 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-697.557 E(kin)=7387.363 temperature=508.375 | | Etotal =-8084.920 grad(E)=36.686 E(BOND)=2369.998 E(ANGL)=2095.766 | | E(DIHE)=1572.117 E(IMPR)=221.036 E(VDW )=491.487 E(ELEC)=-14888.657 | | E(HARM)=0.000 E(CDIH)=22.716 E(NCS )=0.000 E(NOE )=30.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-620.395 E(kin)=7277.605 temperature=500.821 | | Etotal =-7898.000 grad(E)=37.025 E(BOND)=2443.465 E(ANGL)=2136.283 | | E(DIHE)=1574.719 E(IMPR)=207.262 E(VDW )=428.677 E(ELEC)=-14737.848 | | E(HARM)=0.000 E(CDIH)=14.829 E(NCS )=0.000 E(NOE )=34.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.145 E(kin)=64.810 temperature=4.460 | | Etotal =79.803 grad(E)=0.257 E(BOND)=49.636 E(ANGL)=28.994 | | E(DIHE)=6.205 E(IMPR)=9.741 E(VDW )=33.069 E(ELEC)=96.156 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=8.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-465.749 E(kin)=7279.808 temperature=500.973 | | Etotal =-7745.558 grad(E)=37.193 E(BOND)=2467.450 E(ANGL)=2073.138 | | E(DIHE)=1661.752 E(IMPR)=192.553 E(VDW )=493.587 E(ELEC)=-14679.595 | | E(HARM)=0.000 E(CDIH)=14.581 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.442 E(kin)=79.428 temperature=5.466 | | Etotal =188.766 grad(E)=0.399 E(BOND)=65.697 E(ANGL)=64.212 | | E(DIHE)=104.912 E(IMPR)=14.810 E(VDW )=121.920 E(ELEC)=125.391 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=6.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-921.380 E(kin)=7344.614 temperature=505.433 | | Etotal =-8265.994 grad(E)=36.736 E(BOND)=2432.531 E(ANGL)=2008.343 | | E(DIHE)=1511.324 E(IMPR)=226.627 E(VDW )=472.784 E(ELEC)=-14975.119 | | E(HARM)=0.000 E(CDIH)=25.998 E(NCS )=0.000 E(NOE )=31.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-831.474 E(kin)=7293.716 temperature=501.930 | | Etotal =-8125.190 grad(E)=36.862 E(BOND)=2423.611 E(ANGL)=2078.257 | | E(DIHE)=1530.407 E(IMPR)=223.049 E(VDW )=477.603 E(ELEC)=-14911.503 | | E(HARM)=0.000 E(CDIH)=15.452 E(NCS )=0.000 E(NOE )=37.934 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.793 E(kin)=62.731 temperature=4.317 | | Etotal =83.791 grad(E)=0.313 E(BOND)=59.061 E(ANGL)=29.231 | | E(DIHE)=15.218 E(IMPR)=4.670 E(VDW )=36.759 E(ELEC)=41.568 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=3.413 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-557.181 E(kin)=7283.285 temperature=501.212 | | Etotal =-7840.466 grad(E)=37.111 E(BOND)=2456.490 E(ANGL)=2074.418 | | E(DIHE)=1628.916 E(IMPR)=200.177 E(VDW )=489.591 E(ELEC)=-14737.572 | | E(HARM)=0.000 E(CDIH)=14.799 E(NCS )=0.000 E(NOE )=32.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=217.587 E(kin)=75.840 temperature=5.219 | | Etotal =235.589 grad(E)=0.406 E(BOND)=66.854 E(ANGL)=57.541 | | E(DIHE)=107.459 E(IMPR)=18.556 E(VDW )=107.397 E(ELEC)=149.359 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=6.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1298.574 E(kin)=7338.253 temperature=504.995 | | Etotal =-8636.827 grad(E)=35.843 E(BOND)=2336.399 E(ANGL)=2075.660 | | E(DIHE)=1517.144 E(IMPR)=215.782 E(VDW )=622.073 E(ELEC)=-15435.675 | | E(HARM)=0.000 E(CDIH)=11.904 E(NCS )=0.000 E(NOE )=19.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1063.412 E(kin)=7309.930 temperature=503.046 | | Etotal =-8373.342 grad(E)=36.546 E(BOND)=2398.155 E(ANGL)=2072.585 | | E(DIHE)=1527.545 E(IMPR)=218.380 E(VDW )=562.292 E(ELEC)=-15192.913 | | E(HARM)=0.000 E(CDIH)=14.851 E(NCS )=0.000 E(NOE )=25.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.088 E(kin)=52.210 temperature=3.593 | | Etotal =139.415 grad(E)=0.295 E(BOND)=46.353 E(ANGL)=27.955 | | E(DIHE)=9.275 E(IMPR)=5.982 E(VDW )=43.605 E(ELEC)=131.580 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=6.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-658.427 E(kin)=7288.614 temperature=501.579 | | Etotal =-7947.041 grad(E)=36.998 E(BOND)=2444.823 E(ANGL)=2074.051 | | E(DIHE)=1608.642 E(IMPR)=203.818 E(VDW )=504.131 E(ELEC)=-14828.640 | | E(HARM)=0.000 E(CDIH)=14.809 E(NCS )=0.000 E(NOE )=31.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=285.213 E(kin)=72.526 temperature=4.991 | | Etotal =306.141 grad(E)=0.448 E(BOND)=67.452 E(ANGL)=52.968 | | E(DIHE)=104.400 E(IMPR)=18.320 E(VDW )=102.241 E(ELEC)=233.416 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=7.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1388.797 E(kin)=7139.051 temperature=491.287 | | Etotal =-8527.847 grad(E)=36.267 E(BOND)=2452.210 E(ANGL)=2058.264 | | E(DIHE)=1519.408 E(IMPR)=231.171 E(VDW )=503.117 E(ELEC)=-15344.984 | | E(HARM)=0.000 E(CDIH)=10.118 E(NCS )=0.000 E(NOE )=42.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1330.811 E(kin)=7273.016 temperature=500.506 | | Etotal =-8603.827 grad(E)=36.172 E(BOND)=2353.772 E(ANGL)=2095.245 | | E(DIHE)=1511.736 E(IMPR)=227.962 E(VDW )=509.191 E(ELEC)=-15345.041 | | E(HARM)=0.000 E(CDIH)=14.743 E(NCS )=0.000 E(NOE )=28.564 | | 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)=30.353 E(kin)=58.449 temperature=4.022 | | Etotal =63.285 grad(E)=0.325 E(BOND)=55.242 E(ANGL)=35.954 | | E(DIHE)=10.186 E(IMPR)=6.082 E(VDW )=75.727 E(ELEC)=77.479 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=3.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-770.491 E(kin)=7286.014 temperature=501.400 | | Etotal =-8056.505 grad(E)=36.860 E(BOND)=2429.648 E(ANGL)=2077.583 | | E(DIHE)=1592.491 E(IMPR)=207.842 E(VDW )=504.974 E(ELEC)=-14914.707 | | E(HARM)=0.000 E(CDIH)=14.798 E(NCS )=0.000 E(NOE )=30.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=361.572 E(kin)=70.616 temperature=4.860 | | Etotal =372.400 grad(E)=0.528 E(BOND)=73.835 E(ANGL)=51.145 | | E(DIHE)=102.001 E(IMPR)=19.153 E(VDW )=98.338 E(ELEC)=288.860 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=6.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1484.450 E(kin)=7289.938 temperature=501.670 | | Etotal =-8774.389 grad(E)=36.254 E(BOND)=2391.575 E(ANGL)=2086.662 | | E(DIHE)=1506.312 E(IMPR)=220.896 E(VDW )=522.550 E(ELEC)=-15536.655 | | E(HARM)=0.000 E(CDIH)=15.745 E(NCS )=0.000 E(NOE )=18.526 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1379.485 E(kin)=7282.150 temperature=501.134 | | Etotal =-8661.635 grad(E)=36.149 E(BOND)=2352.116 E(ANGL)=2113.251 | | E(DIHE)=1510.775 E(IMPR)=232.170 E(VDW )=486.255 E(ELEC)=-15394.078 | | E(HARM)=0.000 E(CDIH)=14.744 E(NCS )=0.000 E(NOE )=23.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.590 E(kin)=53.917 temperature=3.710 | | Etotal =90.513 grad(E)=0.264 E(BOND)=45.328 E(ANGL)=43.566 | | E(DIHE)=8.441 E(IMPR)=7.344 E(VDW )=21.642 E(ELEC)=61.987 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=8.410 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-857.490 E(kin)=7285.462 temperature=501.362 | | Etotal =-8142.952 grad(E)=36.758 E(BOND)=2418.572 E(ANGL)=2082.679 | | E(DIHE)=1580.817 E(IMPR)=211.317 E(VDW )=502.300 E(ELEC)=-14983.189 | | E(HARM)=0.000 E(CDIH)=14.791 E(NCS )=0.000 E(NOE )=29.760 | | E(COUP)=0.000 E(CARB)=0.000 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)=397.600 E(kin)=68.493 temperature=4.713 | | Etotal =406.053 grad(E)=0.558 E(BOND)=75.514 E(ANGL)=51.663 | | E(DIHE)=98.721 E(IMPR)=19.865 E(VDW )=91.644 E(ELEC)=316.556 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=7.567 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 507912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1653.534 E(kin)=7142.354 temperature=491.514 | | Etotal =-8795.889 grad(E)=36.389 E(BOND)=2396.869 E(ANGL)=2095.720 | | E(DIHE)=1502.981 E(IMPR)=227.060 E(VDW )=593.249 E(ELEC)=-15642.706 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=24.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1608.558 E(kin)=7282.741 temperature=501.175 | | Etotal =-8891.300 grad(E)=35.955 E(BOND)=2332.206 E(ANGL)=2048.555 | | E(DIHE)=1506.656 E(IMPR)=228.566 E(VDW )=581.826 E(ELEC)=-15629.577 | | E(HARM)=0.000 E(CDIH)=15.755 E(NCS )=0.000 E(NOE )=24.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.530 E(kin)=57.413 temperature=3.951 | | Etotal =71.894 grad(E)=0.379 E(BOND)=52.507 E(ANGL)=42.589 | | E(DIHE)=4.164 E(IMPR)=3.376 E(VDW )=22.968 E(ELEC)=40.790 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=2.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-951.374 E(kin)=7285.122 temperature=501.339 | | Etotal =-8236.496 grad(E)=36.658 E(BOND)=2407.776 E(ANGL)=2078.413 | | E(DIHE)=1571.547 E(IMPR)=213.474 E(VDW )=512.241 E(ELEC)=-15063.987 | | E(HARM)=0.000 E(CDIH)=14.911 E(NCS )=0.000 E(NOE )=29.130 | | 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 400 steps ----------------------- | E(kin)+E(total)=447.752 E(kin)=67.214 temperature=4.625 | | Etotal =454.057 grad(E)=0.601 E(BOND)=78.422 E(ANGL)=51.861 | | E(DIHE)=95.558 E(IMPR)=19.474 E(VDW )=90.036 E(ELEC)=365.497 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=7.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1544.397 E(kin)=7216.771 temperature=496.635 | | Etotal =-8761.167 grad(E)=36.223 E(BOND)=2353.304 E(ANGL)=2027.578 | | E(DIHE)=1495.041 E(IMPR)=240.916 E(VDW )=572.688 E(ELEC)=-15506.229 | | E(HARM)=0.000 E(CDIH)=20.648 E(NCS )=0.000 E(NOE )=34.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1582.048 E(kin)=7254.136 temperature=499.206 | | Etotal =-8836.185 grad(E)=36.046 E(BOND)=2337.520 E(ANGL)=2073.158 | | E(DIHE)=1494.198 E(IMPR)=244.137 E(VDW )=551.646 E(ELEC)=-15578.556 | | E(HARM)=0.000 E(CDIH)=15.751 E(NCS )=0.000 E(NOE )=25.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.033 E(kin)=50.509 temperature=3.476 | | Etotal =57.836 grad(E)=0.321 E(BOND)=52.004 E(ANGL)=34.056 | | E(DIHE)=7.180 E(IMPR)=7.041 E(VDW )=22.339 E(ELEC)=38.043 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=4.972 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1021.448 E(kin)=7281.679 temperature=501.102 | | Etotal =-8303.128 grad(E)=36.590 E(BOND)=2399.970 E(ANGL)=2077.829 | | E(DIHE)=1562.952 E(IMPR)=216.881 E(VDW )=516.619 E(ELEC)=-15121.161 | | E(HARM)=0.000 E(CDIH)=15.004 E(NCS )=0.000 E(NOE )=28.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=466.496 E(kin)=66.288 temperature=4.562 | | Etotal =468.135 grad(E)=0.608 E(BOND)=79.087 E(ANGL)=50.222 | | E(DIHE)=93.345 E(IMPR)=20.868 E(VDW )=86.108 E(ELEC)=380.864 | | E(HARM)=0.000 E(CDIH)=4.345 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 522411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1507.912 E(kin)=7260.199 temperature=499.624 | | Etotal =-8768.111 grad(E)=36.328 E(BOND)=2407.033 E(ANGL)=2080.963 | | E(DIHE)=1499.196 E(IMPR)=227.774 E(VDW )=481.125 E(ELEC)=-15499.643 | | E(HARM)=0.000 E(CDIH)=10.922 E(NCS )=0.000 E(NOE )=24.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1516.198 E(kin)=7262.285 temperature=499.767 | | Etotal =-8778.483 grad(E)=36.138 E(BOND)=2346.354 E(ANGL)=2069.741 | | E(DIHE)=1512.031 E(IMPR)=236.372 E(VDW )=493.177 E(ELEC)=-15480.566 | | E(HARM)=0.000 E(CDIH)=15.419 E(NCS )=0.000 E(NOE )=28.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.306 E(kin)=49.840 temperature=3.430 | | Etotal =51.874 grad(E)=0.296 E(BOND)=50.485 E(ANGL)=36.734 | | E(DIHE)=8.231 E(IMPR)=7.149 E(VDW )=45.726 E(ELEC)=55.833 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=7.160 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1070.923 E(kin)=7279.740 temperature=500.968 | | Etotal =-8350.663 grad(E)=36.545 E(BOND)=2394.608 E(ANGL)=2077.020 | | E(DIHE)=1557.860 E(IMPR)=218.830 E(VDW )=514.275 E(ELEC)=-15157.102 | | E(HARM)=0.000 E(CDIH)=15.046 E(NCS )=0.000 E(NOE )=28.799 | | 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 500 steps ----------------------- | E(kin)+E(total)=466.842 E(kin)=65.092 temperature=4.479 | | Etotal =466.735 grad(E)=0.600 E(BOND)=78.376 E(ANGL)=49.101 | | E(DIHE)=89.901 E(IMPR)=20.766 E(VDW )=83.257 E(ELEC)=377.477 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=7.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1584.352 E(kin)=7207.031 temperature=495.965 | | Etotal =-8791.383 grad(E)=36.062 E(BOND)=2327.597 E(ANGL)=2094.306 | | E(DIHE)=1502.409 E(IMPR)=229.612 E(VDW )=421.214 E(ELEC)=-15411.541 | | E(HARM)=0.000 E(CDIH)=16.469 E(NCS )=0.000 E(NOE )=28.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1566.838 E(kin)=7274.627 temperature=500.617 | | Etotal =-8841.464 grad(E)=35.937 E(BOND)=2318.944 E(ANGL)=2076.186 | | E(DIHE)=1490.345 E(IMPR)=239.200 E(VDW )=388.488 E(ELEC)=-15400.071 | | E(HARM)=0.000 E(CDIH)=14.597 E(NCS )=0.000 E(NOE )=30.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.031 E(kin)=37.858 temperature=2.605 | | Etotal =40.465 grad(E)=0.272 E(BOND)=41.064 E(ANGL)=35.623 | | E(DIHE)=6.686 E(IMPR)=5.313 E(VDW )=52.602 E(ELEC)=52.806 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=4.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1116.007 E(kin)=7279.275 temperature=500.936 | | Etotal =-8395.282 grad(E)=36.490 E(BOND)=2387.730 E(ANGL)=2076.945 | | E(DIHE)=1551.723 E(IMPR)=220.682 E(VDW )=502.840 E(ELEC)=-15179.190 | | E(HARM)=0.000 E(CDIH)=15.005 E(NCS )=0.000 E(NOE )=28.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=467.461 E(kin)=63.121 temperature=4.344 | | Etotal =467.006 grad(E)=0.603 E(BOND)=78.809 E(ANGL)=48.033 | | E(DIHE)=87.910 E(IMPR)=20.710 E(VDW )=88.661 E(ELEC)=366.971 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=7.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1493.441 E(kin)=7223.326 temperature=497.086 | | Etotal =-8716.766 grad(E)=36.304 E(BOND)=2385.748 E(ANGL)=2077.300 | | E(DIHE)=1504.531 E(IMPR)=219.910 E(VDW )=450.086 E(ELEC)=-15390.702 | | E(HARM)=0.000 E(CDIH)=15.627 E(NCS )=0.000 E(NOE )=20.733 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1540.177 E(kin)=7255.067 temperature=499.271 | | Etotal =-8795.244 grad(E)=35.936 E(BOND)=2316.780 E(ANGL)=2064.033 | | E(DIHE)=1509.674 E(IMPR)=231.509 E(VDW )=386.843 E(ELEC)=-15350.447 | | E(HARM)=0.000 E(CDIH)=20.061 E(NCS )=0.000 E(NOE )=26.303 | | 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)=21.645 E(kin)=33.633 temperature=2.315 | | Etotal =40.394 grad(E)=0.265 E(BOND)=38.609 E(ANGL)=27.055 | | E(DIHE)=7.374 E(IMPR)=6.861 E(VDW )=28.682 E(ELEC)=30.554 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=4.160 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1151.354 E(kin)=7277.258 temperature=500.798 | | Etotal =-8428.612 grad(E)=36.443 E(BOND)=2381.817 E(ANGL)=2075.869 | | E(DIHE)=1548.219 E(IMPR)=221.584 E(VDW )=493.173 E(ELEC)=-15193.461 | | E(HARM)=0.000 E(CDIH)=15.426 E(NCS )=0.000 E(NOE )=28.761 | | 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 600 steps ----------------------- | E(kin)+E(total)=462.701 E(kin)=61.573 temperature=4.237 | | Etotal =460.734 grad(E)=0.602 E(BOND)=78.753 E(ANGL)=46.782 | | E(DIHE)=84.993 E(IMPR)=20.150 E(VDW )=91.116 E(ELEC)=354.631 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=6.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1686.067 E(kin)=7348.921 temperature=505.729 | | Etotal =-9034.987 grad(E)=35.470 E(BOND)=2318.968 E(ANGL)=2046.714 | | E(DIHE)=1493.324 E(IMPR)=219.998 E(VDW )=490.580 E(ELEC)=-15642.826 | | E(HARM)=0.000 E(CDIH)=13.240 E(NCS )=0.000 E(NOE )=25.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1617.355 E(kin)=7291.123 temperature=501.752 | | Etotal =-8908.479 grad(E)=35.910 E(BOND)=2315.033 E(ANGL)=2050.029 | | E(DIHE)=1503.774 E(IMPR)=228.040 E(VDW )=451.124 E(ELEC)=-15495.463 | | E(HARM)=0.000 E(CDIH)=15.520 E(NCS )=0.000 E(NOE )=23.464 | | 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)=77.935 E(kin)=40.684 temperature=2.800 | | Etotal =77.989 grad(E)=0.216 E(BOND)=36.053 E(ANGL)=37.567 | | E(DIHE)=8.320 E(IMPR)=2.625 E(VDW )=36.905 E(ELEC)=92.233 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=3.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1187.200 E(kin)=7278.324 temperature=500.871 | | Etotal =-8465.525 grad(E)=36.402 E(BOND)=2376.680 E(ANGL)=2073.881 | | E(DIHE)=1544.800 E(IMPR)=222.081 E(VDW )=489.939 E(ELEC)=-15216.692 | | E(HARM)=0.000 E(CDIH)=15.434 E(NCS )=0.000 E(NOE )=28.354 | | 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 650 steps ----------------------- | E(kin)+E(total)=462.072 E(kin)=60.337 temperature=4.152 | | Etotal =461.265 grad(E)=0.599 E(BOND)=78.368 E(ANGL)=46.650 | | E(DIHE)=82.545 E(IMPR)=19.449 E(VDW )=88.847 E(ELEC)=351.027 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=6.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1796.804 E(kin)=7238.213 temperature=498.111 | | Etotal =-9035.018 grad(E)=35.730 E(BOND)=2333.677 E(ANGL)=2036.973 | | E(DIHE)=1516.403 E(IMPR)=225.328 E(VDW )=526.818 E(ELEC)=-15700.019 | | E(HARM)=0.000 E(CDIH)=12.347 E(NCS )=0.000 E(NOE )=13.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1773.379 E(kin)=7277.522 temperature=500.816 | | Etotal =-9050.901 grad(E)=35.664 E(BOND)=2296.042 E(ANGL)=2046.305 | | E(DIHE)=1511.242 E(IMPR)=228.840 E(VDW )=479.914 E(ELEC)=-15651.895 | | E(HARM)=0.000 E(CDIH)=14.915 E(NCS )=0.000 E(NOE )=23.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.329 E(kin)=36.504 temperature=2.512 | | Etotal =44.898 grad(E)=0.246 E(BOND)=43.164 E(ANGL)=27.756 | | E(DIHE)=8.623 E(IMPR)=6.156 E(VDW )=29.292 E(ELEC)=42.486 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=6.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1229.070 E(kin)=7278.267 temperature=500.867 | | Etotal =-8507.337 grad(E)=36.350 E(BOND)=2370.920 E(ANGL)=2071.911 | | E(DIHE)=1542.403 E(IMPR)=222.563 E(VDW )=489.223 E(ELEC)=-15247.778 | | E(HARM)=0.000 E(CDIH)=15.397 E(NCS )=0.000 E(NOE )=28.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=470.271 E(kin)=58.955 temperature=4.057 | | Etotal =469.510 grad(E)=0.611 E(BOND)=79.166 E(ANGL)=46.111 | | E(DIHE)=80.044 E(IMPR)=18.894 E(VDW )=86.011 E(ELEC)=356.524 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=6.863 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 552860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1764.506 E(kin)=7269.333 temperature=500.252 | | Etotal =-9033.838 grad(E)=35.664 E(BOND)=2300.478 E(ANGL)=2091.833 | | E(DIHE)=1506.982 E(IMPR)=215.673 E(VDW )=437.065 E(ELEC)=-15620.361 | | E(HARM)=0.000 E(CDIH)=14.902 E(NCS )=0.000 E(NOE )=19.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1780.799 E(kin)=7262.191 temperature=499.761 | | Etotal =-9042.989 grad(E)=35.651 E(BOND)=2289.958 E(ANGL)=2054.662 | | E(DIHE)=1518.796 E(IMPR)=228.980 E(VDW )=456.121 E(ELEC)=-15624.646 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=20.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.606 E(kin)=34.312 temperature=2.361 | | Etotal =35.870 grad(E)=0.214 E(BOND)=39.021 E(ANGL)=27.856 | | E(DIHE)=4.181 E(IMPR)=5.489 E(VDW )=26.960 E(ELEC)=43.332 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=3.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1265.852 E(kin)=7277.195 temperature=500.793 | | Etotal =-8543.047 grad(E)=36.303 E(BOND)=2365.523 E(ANGL)=2070.761 | | E(DIHE)=1540.829 E(IMPR)=222.991 E(VDW )=487.016 E(ELEC)=-15272.903 | | E(HARM)=0.000 E(CDIH)=15.182 E(NCS )=0.000 E(NOE )=27.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=474.727 E(kin)=57.781 temperature=3.976 | | Etotal =472.951 grad(E)=0.618 E(BOND)=79.742 E(ANGL)=45.329 | | E(DIHE)=77.561 E(IMPR)=18.379 E(VDW )=83.793 E(ELEC)=357.209 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=6.904 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1931.035 E(kin)=7240.835 temperature=498.291 | | Etotal =-9171.870 grad(E)=35.428 E(BOND)=2254.439 E(ANGL)=1978.992 | | E(DIHE)=1515.265 E(IMPR)=199.398 E(VDW )=312.933 E(ELEC)=-15487.694 | | E(HARM)=0.000 E(CDIH)=21.700 E(NCS )=0.000 E(NOE )=33.097 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1836.774 E(kin)=7286.597 temperature=501.440 | | Etotal =-9123.371 grad(E)=35.451 E(BOND)=2274.547 E(ANGL)=2048.439 | | E(DIHE)=1512.284 E(IMPR)=218.152 E(VDW )=347.447 E(ELEC)=-15566.243 | | E(HARM)=0.000 E(CDIH)=14.487 E(NCS )=0.000 E(NOE )=27.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.045 E(kin)=29.834 temperature=2.053 | | Etotal =61.767 grad(E)=0.264 E(BOND)=47.704 E(ANGL)=42.277 | | E(DIHE)=11.032 E(IMPR)=9.337 E(VDW )=55.981 E(ELEC)=41.422 | | E(HARM)=0.000 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=3.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1301.535 E(kin)=7277.783 temperature=500.834 | | Etotal =-8579.318 grad(E)=36.250 E(BOND)=2359.837 E(ANGL)=2069.366 | | E(DIHE)=1539.045 E(IMPR)=222.689 E(VDW )=478.293 E(ELEC)=-15291.237 | | E(HARM)=0.000 E(CDIH)=15.138 E(NCS )=0.000 E(NOE )=27.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=480.142 E(kin)=56.487 temperature=3.887 | | Etotal =479.243 grad(E)=0.637 E(BOND)=81.170 E(ANGL)=45.467 | | E(DIHE)=75.466 E(IMPR)=17.986 E(VDW )=88.993 E(ELEC)=353.232 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=6.754 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1904.681 E(kin)=7302.415 temperature=502.529 | | Etotal =-9207.096 grad(E)=35.043 E(BOND)=2208.285 E(ANGL)=2046.442 | | E(DIHE)=1507.750 E(IMPR)=230.678 E(VDW )=424.167 E(ELEC)=-15662.316 | | E(HARM)=0.000 E(CDIH)=18.896 E(NCS )=0.000 E(NOE )=19.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1910.986 E(kin)=7262.452 temperature=499.779 | | Etotal =-9173.438 grad(E)=35.361 E(BOND)=2269.289 E(ANGL)=2041.030 | | E(DIHE)=1497.742 E(IMPR)=213.646 E(VDW )=372.794 E(ELEC)=-15609.515 | | E(HARM)=0.000 E(CDIH)=17.036 E(NCS )=0.000 E(NOE )=24.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.416 E(kin)=45.950 temperature=3.162 | | Etotal =47.798 grad(E)=0.283 E(BOND)=51.483 E(ANGL)=34.690 | | E(DIHE)=8.448 E(IMPR)=6.486 E(VDW )=47.289 E(ELEC)=75.261 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=7.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1337.385 E(kin)=7276.881 temperature=500.772 | | Etotal =-8614.266 grad(E)=36.198 E(BOND)=2354.510 E(ANGL)=2067.699 | | E(DIHE)=1536.615 E(IMPR)=222.157 E(VDW )=472.087 E(ELEC)=-15309.959 | | E(HARM)=0.000 E(CDIH)=15.250 E(NCS )=0.000 E(NOE )=27.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=487.407 E(kin)=56.038 temperature=3.856 | | Etotal =485.633 grad(E)=0.656 E(BOND)=82.528 E(ANGL)=45.397 | | E(DIHE)=73.883 E(IMPR)=17.648 E(VDW )=90.563 E(ELEC)=351.247 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=6.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1893.411 E(kin)=7242.561 temperature=498.410 | | Etotal =-9135.972 grad(E)=35.401 E(BOND)=2244.027 E(ANGL)=2078.977 | | E(DIHE)=1494.244 E(IMPR)=220.607 E(VDW )=404.313 E(ELEC)=-15625.034 | | E(HARM)=0.000 E(CDIH)=16.423 E(NCS )=0.000 E(NOE )=30.472 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1895.582 E(kin)=7263.768 temperature=499.869 | | Etotal =-9159.349 grad(E)=35.363 E(BOND)=2278.204 E(ANGL)=2033.451 | | E(DIHE)=1488.498 E(IMPR)=230.879 E(VDW )=397.160 E(ELEC)=-15629.373 | | E(HARM)=0.000 E(CDIH)=15.531 E(NCS )=0.000 E(NOE )=26.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.069 E(kin)=31.083 temperature=2.139 | | Etotal =32.045 grad(E)=0.240 E(BOND)=42.066 E(ANGL)=34.580 | | E(DIHE)=10.311 E(IMPR)=10.949 E(VDW )=40.055 E(ELEC)=31.771 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=7.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1368.396 E(kin)=7276.153 temperature=500.722 | | Etotal =-8644.548 grad(E)=36.151 E(BOND)=2350.271 E(ANGL)=2065.797 | | E(DIHE)=1533.942 E(IMPR)=222.641 E(VDW )=467.925 E(ELEC)=-15327.704 | | E(HARM)=0.000 E(CDIH)=15.266 E(NCS )=0.000 E(NOE )=27.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=490.633 E(kin)=55.032 temperature=3.787 | | Etotal =488.246 grad(E)=0.668 E(BOND)=82.682 E(ANGL)=45.545 | | E(DIHE)=72.683 E(IMPR)=17.459 E(VDW )=90.165 E(ELEC)=349.184 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=6.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1890.450 E(kin)=7323.078 temperature=503.951 | | Etotal =-9213.527 grad(E)=35.152 E(BOND)=2212.867 E(ANGL)=2093.966 | | E(DIHE)=1466.718 E(IMPR)=232.166 E(VDW )=344.424 E(ELEC)=-15604.273 | | E(HARM)=0.000 E(CDIH)=22.791 E(NCS )=0.000 E(NOE )=17.813 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1895.003 E(kin)=7266.185 temperature=500.036 | | Etotal =-9161.188 grad(E)=35.446 E(BOND)=2282.731 E(ANGL)=2084.624 | | E(DIHE)=1474.804 E(IMPR)=236.997 E(VDW )=391.924 E(ELEC)=-15670.342 | | E(HARM)=0.000 E(CDIH)=13.380 E(NCS )=0.000 E(NOE )=24.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.006 E(kin)=45.119 temperature=3.105 | | Etotal =47.689 grad(E)=0.270 E(BOND)=48.635 E(ANGL)=31.038 | | E(DIHE)=11.268 E(IMPR)=8.763 E(VDW )=45.626 E(ELEC)=66.996 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=4.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1396.112 E(kin)=7275.628 temperature=500.685 | | Etotal =-8671.740 grad(E)=36.114 E(BOND)=2346.716 E(ANGL)=2066.788 | | E(DIHE)=1530.830 E(IMPR)=223.397 E(VDW )=463.924 E(ELEC)=-15345.738 | | E(HARM)=0.000 E(CDIH)=15.166 E(NCS )=0.000 E(NOE )=27.177 | | 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 950 steps ----------------------- | E(kin)+E(total)=491.837 E(kin)=54.600 temperature=3.757 | | Etotal =489.148 grad(E)=0.671 E(BOND)=82.634 E(ANGL)=45.095 | | E(DIHE)=72.013 E(IMPR)=17.409 E(VDW )=89.996 E(ELEC)=348.715 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=6.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1886.860 E(kin)=7282.560 temperature=501.163 | | Etotal =-9169.420 grad(E)=35.364 E(BOND)=2265.130 E(ANGL)=2048.974 | | E(DIHE)=1496.177 E(IMPR)=235.290 E(VDW )=349.725 E(ELEC)=-15596.077 | | E(HARM)=0.000 E(CDIH)=13.517 E(NCS )=0.000 E(NOE )=17.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1921.411 E(kin)=7265.351 temperature=499.978 | | Etotal =-9186.762 grad(E)=35.432 E(BOND)=2271.338 E(ANGL)=2067.696 | | E(DIHE)=1488.900 E(IMPR)=237.843 E(VDW )=315.547 E(ELEC)=-15608.635 | | E(HARM)=0.000 E(CDIH)=19.076 E(NCS )=0.000 E(NOE )=21.474 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.201 E(kin)=53.735 temperature=3.698 | | Etotal =60.535 grad(E)=0.250 E(BOND)=40.457 E(ANGL)=33.865 | | E(DIHE)=11.022 E(IMPR)=2.994 E(VDW )=27.360 E(ELEC)=55.245 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=2.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1422.377 E(kin)=7275.114 temperature=500.650 | | Etotal =-8697.491 grad(E)=36.080 E(BOND)=2342.948 E(ANGL)=2066.833 | | E(DIHE)=1528.733 E(IMPR)=224.119 E(VDW )=456.506 E(ELEC)=-15358.882 | | E(HARM)=0.000 E(CDIH)=15.362 E(NCS )=0.000 E(NOE )=26.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=492.935 E(kin)=54.603 temperature=3.758 | | Etotal =489.985 grad(E)=0.673 E(BOND)=82.697 E(ANGL)=44.601 | | E(DIHE)=70.825 E(IMPR)=17.271 E(VDW )=93.689 E(ELEC)=344.903 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=6.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1938.401 E(kin)=7275.619 temperature=500.685 | | Etotal =-9214.020 grad(E)=35.209 E(BOND)=2207.299 E(ANGL)=2067.206 | | E(DIHE)=1470.895 E(IMPR)=238.992 E(VDW )=325.782 E(ELEC)=-15563.438 | | E(HARM)=0.000 E(CDIH)=20.116 E(NCS )=0.000 E(NOE )=19.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1934.409 E(kin)=7270.564 temperature=500.337 | | Etotal =-9204.974 grad(E)=35.402 E(BOND)=2278.477 E(ANGL)=2034.399 | | E(DIHE)=1493.954 E(IMPR)=233.807 E(VDW )=340.759 E(ELEC)=-15624.184 | | E(HARM)=0.000 E(CDIH)=16.844 E(NCS )=0.000 E(NOE )=20.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.901 E(kin)=50.449 temperature=3.472 | | Etotal =62.505 grad(E)=0.190 E(BOND)=46.432 E(ANGL)=57.589 | | E(DIHE)=9.753 E(IMPR)=8.837 E(VDW )=16.622 E(ELEC)=34.163 | | E(HARM)=0.000 E(CDIH)=4.160 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1446.759 E(kin)=7274.897 temperature=500.635 | | Etotal =-8721.657 grad(E)=36.048 E(BOND)=2339.877 E(ANGL)=2065.288 | | E(DIHE)=1527.077 E(IMPR)=224.580 E(VDW )=450.994 E(ELEC)=-15371.516 | | E(HARM)=0.000 E(CDIH)=15.432 E(NCS )=0.000 E(NOE )=26.609 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=493.365 E(kin)=54.421 temperature=3.745 | | Etotal =490.427 grad(E)=0.674 E(BOND)=82.488 E(ANGL)=45.827 | | E(DIHE)=69.546 E(IMPR)=17.090 E(VDW )=94.765 E(ELEC)=341.381 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=6.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1902.718 E(kin)=7307.842 temperature=502.902 | | Etotal =-9210.560 grad(E)=35.717 E(BOND)=2278.818 E(ANGL)=2028.059 | | E(DIHE)=1463.692 E(IMPR)=227.721 E(VDW )=235.793 E(ELEC)=-15483.906 | | E(HARM)=0.000 E(CDIH)=15.474 E(NCS )=0.000 E(NOE )=23.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1902.948 E(kin)=7263.957 temperature=499.882 | | Etotal =-9166.904 grad(E)=35.490 E(BOND)=2280.496 E(ANGL)=2061.461 | | E(DIHE)=1473.519 E(IMPR)=231.548 E(VDW )=289.090 E(ELEC)=-15546.150 | | E(HARM)=0.000 E(CDIH)=19.265 E(NCS )=0.000 E(NOE )=23.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.964 E(kin)=31.745 temperature=2.185 | | Etotal =31.891 grad(E)=0.196 E(BOND)=37.901 E(ANGL)=27.959 | | E(DIHE)=10.716 E(IMPR)=2.513 E(VDW )=62.604 E(ELEC)=77.574 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=6.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1467.495 E(kin)=7274.400 temperature=500.601 | | Etotal =-8741.895 grad(E)=36.022 E(BOND)=2337.178 E(ANGL)=2065.115 | | E(DIHE)=1524.643 E(IMPR)=224.897 E(VDW )=443.635 E(ELEC)=-15379.454 | | E(HARM)=0.000 E(CDIH)=15.607 E(NCS )=0.000 E(NOE )=26.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=491.308 E(kin)=53.648 temperature=3.692 | | Etotal =488.092 grad(E)=0.670 E(BOND)=81.934 E(ANGL)=45.176 | | E(DIHE)=68.895 E(IMPR)=16.768 E(VDW )=99.436 E(ELEC)=335.917 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=6.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1953.369 E(kin)=7256.106 temperature=499.342 | | Etotal =-9209.474 grad(E)=35.109 E(BOND)=2209.121 E(ANGL)=2081.442 | | E(DIHE)=1476.263 E(IMPR)=232.241 E(VDW )=275.369 E(ELEC)=-15516.131 | | E(HARM)=0.000 E(CDIH)=16.360 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1957.039 E(kin)=7269.125 temperature=500.238 | | Etotal =-9226.164 grad(E)=35.407 E(BOND)=2271.328 E(ANGL)=2035.273 | | E(DIHE)=1462.361 E(IMPR)=226.084 E(VDW )=273.854 E(ELEC)=-15537.354 | | E(HARM)=0.000 E(CDIH)=15.664 E(NCS )=0.000 E(NOE )=26.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.711 E(kin)=31.745 temperature=2.185 | | Etotal =33.161 grad(E)=0.189 E(BOND)=36.537 E(ANGL)=23.257 | | E(DIHE)=9.692 E(IMPR)=9.663 E(VDW )=24.956 E(ELEC)=41.868 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=6.889 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1488.780 E(kin)=7274.171 temperature=500.585 | | Etotal =-8762.950 grad(E)=35.996 E(BOND)=2334.315 E(ANGL)=2063.817 | | E(DIHE)=1521.935 E(IMPR)=224.949 E(VDW )=436.253 E(ELEC)=-15386.319 | | E(HARM)=0.000 E(CDIH)=15.609 E(NCS )=0.000 E(NOE )=26.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=490.787 E(kin)=52.895 temperature=3.640 | | Etotal =487.521 grad(E)=0.668 E(BOND)=81.607 E(ANGL)=44.863 | | E(DIHE)=68.597 E(IMPR)=16.525 E(VDW )=103.361 E(ELEC)=330.223 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=6.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2040.335 E(kin)=7330.543 temperature=504.465 | | Etotal =-9370.878 grad(E)=35.006 E(BOND)=2217.149 E(ANGL)=2031.893 | | E(DIHE)=1487.442 E(IMPR)=239.962 E(VDW )=278.602 E(ELEC)=-15684.382 | | E(HARM)=0.000 E(CDIH)=21.664 E(NCS )=0.000 E(NOE )=36.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1985.852 E(kin)=7278.329 temperature=500.871 | | Etotal =-9264.182 grad(E)=35.368 E(BOND)=2266.255 E(ANGL)=2058.409 | | E(DIHE)=1463.471 E(IMPR)=232.180 E(VDW )=317.356 E(ELEC)=-15646.606 | | E(HARM)=0.000 E(CDIH)=14.871 E(NCS )=0.000 E(NOE )=29.882 | | 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)=39.003 E(kin)=35.858 temperature=2.468 | | Etotal =54.783 grad(E)=0.280 E(BOND)=42.858 E(ANGL)=23.492 | | E(DIHE)=12.359 E(IMPR)=5.208 E(VDW )=25.434 E(ELEC)=37.915 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=5.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1509.491 E(kin)=7274.344 temperature=500.597 | | Etotal =-8783.835 grad(E)=35.969 E(BOND)=2331.479 E(ANGL)=2063.592 | | E(DIHE)=1519.499 E(IMPR)=225.250 E(VDW )=431.299 E(ELEC)=-15397.164 | | E(HARM)=0.000 E(CDIH)=15.578 E(NCS )=0.000 E(NOE )=26.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=490.678 E(kin)=52.303 temperature=3.599 | | Etotal =487.781 grad(E)=0.669 E(BOND)=81.509 E(ANGL)=44.193 | | E(DIHE)=68.208 E(IMPR)=16.276 E(VDW )=104.067 E(ELEC)=327.519 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=6.865 | | 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 587215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1904.589 E(kin)=7218.044 temperature=496.723 | | Etotal =-9122.633 grad(E)=35.676 E(BOND)=2286.127 E(ANGL)=2066.155 | | E(DIHE)=1477.789 E(IMPR)=211.681 E(VDW )=330.704 E(ELEC)=-15538.294 | | E(HARM)=0.000 E(CDIH)=21.998 E(NCS )=0.000 E(NOE )=21.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1995.975 E(kin)=7247.571 temperature=498.755 | | Etotal =-9243.546 grad(E)=35.434 E(BOND)=2267.611 E(ANGL)=2055.660 | | E(DIHE)=1485.883 E(IMPR)=231.542 E(VDW )=293.697 E(ELEC)=-15620.862 | | E(HARM)=0.000 E(CDIH)=15.041 E(NCS )=0.000 E(NOE )=27.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.518 E(kin)=39.923 temperature=2.747 | | Etotal =69.794 grad(E)=0.222 E(BOND)=35.604 E(ANGL)=44.819 | | E(DIHE)=4.850 E(IMPR)=13.153 E(VDW )=35.200 E(ELEC)=51.351 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=5.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1528.950 E(kin)=7273.273 temperature=500.523 | | Etotal =-8802.223 grad(E)=35.948 E(BOND)=2328.925 E(ANGL)=2063.274 | | E(DIHE)=1518.154 E(IMPR)=225.502 E(VDW )=425.795 E(ELEC)=-15406.112 | | E(HARM)=0.000 E(CDIH)=15.557 E(NCS )=0.000 E(NOE )=26.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=490.238 E(kin)=52.129 temperature=3.587 | | Etotal =486.542 grad(E)=0.665 E(BOND)=81.150 E(ANGL)=44.245 | | E(DIHE)=67.161 E(IMPR)=16.210 E(VDW )=105.704 E(ELEC)=324.045 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=6.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1961.975 E(kin)=7301.628 temperature=502.475 | | Etotal =-9263.602 grad(E)=35.426 E(BOND)=2255.736 E(ANGL)=2046.914 | | E(DIHE)=1501.258 E(IMPR)=205.090 E(VDW )=355.246 E(ELEC)=-15674.251 | | E(HARM)=0.000 E(CDIH)=18.477 E(NCS )=0.000 E(NOE )=27.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1916.263 E(kin)=7274.611 temperature=500.615 | | Etotal =-9190.874 grad(E)=35.486 E(BOND)=2277.440 E(ANGL)=2030.943 | | E(DIHE)=1487.288 E(IMPR)=214.097 E(VDW )=322.430 E(ELEC)=-15568.141 | | E(HARM)=0.000 E(CDIH)=17.346 E(NCS )=0.000 E(NOE )=27.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.861 E(kin)=47.078 temperature=3.240 | | Etotal =55.231 grad(E)=0.180 E(BOND)=40.833 E(ANGL)=25.882 | | E(DIHE)=5.876 E(IMPR)=3.240 E(VDW )=28.287 E(ELEC)=49.031 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=6.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1543.847 E(kin)=7273.325 temperature=500.527 | | Etotal =-8817.172 grad(E)=35.930 E(BOND)=2326.945 E(ANGL)=2062.031 | | E(DIHE)=1516.967 E(IMPR)=225.063 E(VDW )=421.819 E(ELEC)=-15412.344 | | E(HARM)=0.000 E(CDIH)=15.626 E(NCS )=0.000 E(NOE )=26.722 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=486.494 E(kin)=51.945 temperature=3.575 | | Etotal =483.034 grad(E)=0.659 E(BOND)=80.587 E(ANGL)=44.122 | | E(DIHE)=66.133 E(IMPR)=16.058 E(VDW )=105.686 E(ELEC)=319.421 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=6.831 | | 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 588728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2120.209 E(kin)=7190.560 temperature=494.831 | | Etotal =-9310.768 grad(E)=35.232 E(BOND)=2314.708 E(ANGL)=2075.607 | | E(DIHE)=1452.657 E(IMPR)=227.483 E(VDW )=283.299 E(ELEC)=-15705.746 | | E(HARM)=0.000 E(CDIH)=14.387 E(NCS )=0.000 E(NOE )=26.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2074.023 E(kin)=7282.518 temperature=501.160 | | Etotal =-9356.541 grad(E)=35.219 E(BOND)=2260.866 E(ANGL)=2033.105 | | E(DIHE)=1471.887 E(IMPR)=217.871 E(VDW )=329.968 E(ELEC)=-15712.258 | | E(HARM)=0.000 E(CDIH)=14.907 E(NCS )=0.000 E(NOE )=27.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.505 E(kin)=51.221 temperature=3.525 | | Etotal =63.257 grad(E)=0.265 E(BOND)=46.810 E(ANGL)=38.174 | | E(DIHE)=16.867 E(IMPR)=6.103 E(VDW )=18.655 E(ELEC)=35.638 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=4.846 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1563.483 E(kin)=7273.665 temperature=500.550 | | Etotal =-8837.148 grad(E)=35.904 E(BOND)=2324.497 E(ANGL)=2060.960 | | E(DIHE)=1515.297 E(IMPR)=224.797 E(VDW )=418.417 E(ELEC)=-15423.452 | | E(HARM)=0.000 E(CDIH)=15.599 E(NCS )=0.000 E(NOE )=26.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=487.903 E(kin)=51.947 temperature=3.575 | | Etotal =484.979 grad(E)=0.663 E(BOND)=80.564 E(ANGL)=44.255 | | E(DIHE)=65.534 E(IMPR)=15.860 E(VDW )=105.212 E(ELEC)=318.600 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=6.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1983.383 E(kin)=7331.056 temperature=504.500 | | Etotal =-9314.439 grad(E)=34.736 E(BOND)=2214.520 E(ANGL)=2044.675 | | E(DIHE)=1480.364 E(IMPR)=218.860 E(VDW )=307.278 E(ELEC)=-15622.060 | | E(HARM)=0.000 E(CDIH)=19.600 E(NCS )=0.000 E(NOE )=22.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2052.508 E(kin)=7250.940 temperature=498.987 | | Etotal =-9303.448 grad(E)=35.303 E(BOND)=2267.143 E(ANGL)=2093.072 | | E(DIHE)=1472.159 E(IMPR)=228.200 E(VDW )=264.561 E(ELEC)=-15666.373 | | E(HARM)=0.000 E(CDIH)=14.163 E(NCS )=0.000 E(NOE )=23.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.758 E(kin)=44.749 temperature=3.079 | | Etotal =51.662 grad(E)=0.215 E(BOND)=32.126 E(ANGL)=18.711 | | E(DIHE)=5.180 E(IMPR)=5.232 E(VDW )=20.551 E(ELEC)=27.011 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=3.155 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1580.948 E(kin)=7272.853 temperature=500.495 | | Etotal =-8853.802 grad(E)=35.882 E(BOND)=2322.449 E(ANGL)=2062.106 | | E(DIHE)=1513.757 E(IMPR)=224.918 E(VDW )=412.922 E(ELEC)=-15432.128 | | E(HARM)=0.000 E(CDIH)=15.548 E(NCS )=0.000 E(NOE )=26.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=487.663 E(kin)=51.879 temperature=3.570 | | Etotal =484.136 grad(E)=0.661 E(BOND)=80.056 E(ANGL)=44.006 | | E(DIHE)=64.856 E(IMPR)=15.618 E(VDW )=107.259 E(ELEC)=316.131 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=6.697 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2052.481 E(kin)=7320.615 temperature=503.781 | | Etotal =-9373.095 grad(E)=34.880 E(BOND)=2262.978 E(ANGL)=1966.498 | | E(DIHE)=1476.036 E(IMPR)=232.608 E(VDW )=311.651 E(ELEC)=-15652.523 | | E(HARM)=0.000 E(CDIH)=9.743 E(NCS )=0.000 E(NOE )=19.912 | | 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)=-2017.634 E(kin)=7274.493 temperature=500.607 | | Etotal =-9292.126 grad(E)=35.268 E(BOND)=2262.549 E(ANGL)=2027.304 | | E(DIHE)=1480.193 E(IMPR)=225.086 E(VDW )=294.388 E(ELEC)=-15619.813 | | E(HARM)=0.000 E(CDIH)=14.123 E(NCS )=0.000 E(NOE )=24.044 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.483 E(kin)=48.091 temperature=3.309 | | Etotal =52.179 grad(E)=0.287 E(BOND)=39.435 E(ANGL)=22.152 | | E(DIHE)=3.241 E(IMPR)=7.374 E(VDW )=23.868 E(ELEC)=55.947 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=3.578 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1596.007 E(kin)=7272.910 temperature=500.498 | | Etotal =-8868.916 grad(E)=35.861 E(BOND)=2320.383 E(ANGL)=2060.906 | | E(DIHE)=1512.599 E(IMPR)=224.924 E(VDW )=408.835 E(ELEC)=-15438.600 | | E(HARM)=0.000 E(CDIH)=15.499 E(NCS )=0.000 E(NOE )=26.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=485.786 E(kin)=51.754 temperature=3.562 | | Etotal =482.489 grad(E)=0.662 E(BOND)=79.756 E(ANGL)=43.898 | | E(DIHE)=64.025 E(IMPR)=15.408 E(VDW )=107.681 E(ELEC)=312.688 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=6.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2013.961 E(kin)=7329.746 temperature=504.410 | | Etotal =-9343.707 grad(E)=34.901 E(BOND)=2278.857 E(ANGL)=2009.447 | | E(DIHE)=1475.598 E(IMPR)=233.253 E(VDW )=247.495 E(ELEC)=-15639.158 | | E(HARM)=0.000 E(CDIH)=16.660 E(NCS )=0.000 E(NOE )=34.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2048.867 E(kin)=7261.532 temperature=499.715 | | Etotal =-9310.400 grad(E)=35.252 E(BOND)=2266.415 E(ANGL)=2035.933 | | E(DIHE)=1472.728 E(IMPR)=233.920 E(VDW )=305.046 E(ELEC)=-15666.511 | | E(HARM)=0.000 E(CDIH)=13.963 E(NCS )=0.000 E(NOE )=28.107 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.020 E(kin)=42.630 temperature=2.934 | | Etotal =53.511 grad(E)=0.288 E(BOND)=26.306 E(ANGL)=39.398 | | E(DIHE)=5.890 E(IMPR)=5.791 E(VDW )=31.300 E(ELEC)=26.892 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=5.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1611.102 E(kin)=7272.531 temperature=500.472 | | Etotal =-8883.633 grad(E)=35.841 E(BOND)=2318.584 E(ANGL)=2060.074 | | E(DIHE)=1511.270 E(IMPR)=225.224 E(VDW )=405.375 E(ELEC)=-15446.197 | | E(HARM)=0.000 E(CDIH)=15.447 E(NCS )=0.000 E(NOE )=26.589 | | 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 1500 steps ----------------------- | E(kin)+E(total)=484.529 E(kin)=51.516 temperature=3.545 | | Etotal =481.053 grad(E)=0.662 E(BOND)=79.157 E(ANGL)=43.984 | | E(DIHE)=63.363 E(IMPR)=15.271 E(VDW )=107.650 E(ELEC)=310.181 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=6.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2015.339 E(kin)=7235.348 temperature=497.914 | | Etotal =-9250.687 grad(E)=35.419 E(BOND)=2252.187 E(ANGL)=2071.883 | | E(DIHE)=1479.235 E(IMPR)=223.930 E(VDW )=181.769 E(ELEC)=-15496.146 | | E(HARM)=0.000 E(CDIH)=12.768 E(NCS )=0.000 E(NOE )=23.686 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1965.688 E(kin)=7263.838 temperature=499.874 | | Etotal =-9229.526 grad(E)=35.443 E(BOND)=2269.588 E(ANGL)=2056.363 | | E(DIHE)=1477.066 E(IMPR)=237.431 E(VDW )=208.411 E(ELEC)=-15518.764 | | E(HARM)=0.000 E(CDIH)=14.606 E(NCS )=0.000 E(NOE )=25.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.725 E(kin)=48.840 temperature=3.361 | | Etotal =56.676 grad(E)=0.286 E(BOND)=29.442 E(ANGL)=39.174 | | E(DIHE)=7.973 E(IMPR)=12.075 E(VDW )=31.252 E(ELEC)=48.806 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=3.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1622.540 E(kin)=7272.250 temperature=500.453 | | Etotal =-8894.790 grad(E)=35.828 E(BOND)=2317.004 E(ANGL)=2059.954 | | E(DIHE)=1510.167 E(IMPR)=225.618 E(VDW )=399.022 E(ELEC)=-15448.538 | | E(HARM)=0.000 E(CDIH)=15.420 E(NCS )=0.000 E(NOE )=26.563 | | 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 1550 steps ----------------------- | E(kin)+E(total)=480.795 E(kin)=51.455 temperature=3.541 | | Etotal =477.269 grad(E)=0.657 E(BOND)=78.528 E(ANGL)=43.842 | | E(DIHE)=62.641 E(IMPR)=15.331 E(VDW )=111.612 E(ELEC)=305.532 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=6.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2042.630 E(kin)=7223.930 temperature=497.128 | | Etotal =-9266.560 grad(E)=35.906 E(BOND)=2300.643 E(ANGL)=2007.690 | | E(DIHE)=1447.729 E(IMPR)=230.908 E(VDW )=203.092 E(ELEC)=-15504.742 | | E(HARM)=0.000 E(CDIH)=23.677 E(NCS )=0.000 E(NOE )=24.443 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2039.383 E(kin)=7270.682 temperature=500.345 | | Etotal =-9310.065 grad(E)=35.429 E(BOND)=2274.956 E(ANGL)=2031.001 | | E(DIHE)=1460.314 E(IMPR)=222.856 E(VDW )=243.183 E(ELEC)=-15580.771 | | E(HARM)=0.000 E(CDIH)=14.416 E(NCS )=0.000 E(NOE )=23.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.692 E(kin)=43.444 temperature=2.990 | | Etotal =44.648 grad(E)=0.314 E(BOND)=32.573 E(ANGL)=34.544 | | E(DIHE)=11.986 E(IMPR)=5.985 E(VDW )=47.555 E(ELEC)=68.681 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=2.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1635.566 E(kin)=7272.201 temperature=500.450 | | Etotal =-8907.768 grad(E)=35.816 E(BOND)=2315.690 E(ANGL)=2059.049 | | E(DIHE)=1508.609 E(IMPR)=225.531 E(VDW )=394.152 E(ELEC)=-15452.670 | | E(HARM)=0.000 E(CDIH)=15.389 E(NCS )=0.000 E(NOE )=26.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=478.761 E(kin)=51.224 temperature=3.525 | | Etotal =475.342 grad(E)=0.652 E(BOND)=77.850 E(ANGL)=43.872 | | E(DIHE)=62.298 E(IMPR)=15.134 E(VDW )=113.463 E(ELEC)=301.843 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=6.470 | | 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 586215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2052.839 E(kin)=7211.567 temperature=496.277 | | Etotal =-9264.406 grad(E)=35.646 E(BOND)=2263.593 E(ANGL)=2066.923 | | E(DIHE)=1460.728 E(IMPR)=237.263 E(VDW )=293.335 E(ELEC)=-15638.912 | | E(HARM)=0.000 E(CDIH)=16.740 E(NCS )=0.000 E(NOE )=35.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2062.106 E(kin)=7265.322 temperature=499.976 | | Etotal =-9327.428 grad(E)=35.469 E(BOND)=2273.999 E(ANGL)=2026.476 | | E(DIHE)=1460.487 E(IMPR)=228.437 E(VDW )=311.390 E(ELEC)=-15672.152 | | E(HARM)=0.000 E(CDIH)=14.702 E(NCS )=0.000 E(NOE )=29.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.493 E(kin)=40.803 temperature=2.808 | | Etotal =46.103 grad(E)=0.282 E(BOND)=33.313 E(ANGL)=26.782 | | E(DIHE)=15.296 E(IMPR)=5.007 E(VDW )=47.447 E(ELEC)=77.101 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=4.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1648.492 E(kin)=7271.993 temperature=500.435 | | Etotal =-8920.485 grad(E)=35.805 E(BOND)=2314.426 E(ANGL)=2058.062 | | E(DIHE)=1507.151 E(IMPR)=225.619 E(VDW )=391.644 E(ELEC)=-15459.321 | | E(HARM)=0.000 E(CDIH)=15.368 E(NCS )=0.000 E(NOE )=26.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=477.107 E(kin)=50.954 temperature=3.506 | | Etotal =473.648 grad(E)=0.647 E(BOND)=77.212 E(ANGL)=43.810 | | E(DIHE)=61.956 E(IMPR)=14.937 E(VDW )=112.930 E(ELEC)=299.907 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=6.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1983.914 E(kin)=7231.698 temperature=497.662 | | Etotal =-9215.612 grad(E)=35.690 E(BOND)=2256.860 E(ANGL)=2052.779 | | E(DIHE)=1461.816 E(IMPR)=230.290 E(VDW )=339.093 E(ELEC)=-15610.822 | | E(HARM)=0.000 E(CDIH)=14.286 E(NCS )=0.000 E(NOE )=40.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2053.415 E(kin)=7257.733 temperature=499.454 | | Etotal =-9311.148 grad(E)=35.496 E(BOND)=2279.801 E(ANGL)=2045.187 | | E(DIHE)=1460.379 E(IMPR)=232.138 E(VDW )=281.362 E(ELEC)=-15648.865 | | E(HARM)=0.000 E(CDIH)=12.158 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.066 E(kin)=34.609 temperature=2.382 | | Etotal =47.256 grad(E)=0.220 E(BOND)=29.126 E(ANGL)=25.043 | | E(DIHE)=9.616 E(IMPR)=5.278 E(VDW )=33.005 E(ELEC)=20.496 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=6.241 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1660.401 E(kin)=7271.573 temperature=500.406 | | Etotal =-8931.975 grad(E)=35.796 E(BOND)=2313.408 E(ANGL)=2057.684 | | E(DIHE)=1505.775 E(IMPR)=225.811 E(VDW )=388.400 E(ELEC)=-15464.896 | | E(HARM)=0.000 E(CDIH)=15.274 E(NCS )=0.000 E(NOE )=26.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=475.006 E(kin)=50.606 temperature=3.483 | | Etotal =471.346 grad(E)=0.641 E(BOND)=76.456 E(ANGL)=43.429 | | E(DIHE)=61.570 E(IMPR)=14.784 E(VDW )=112.949 E(ELEC)=297.215 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=6.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1998.619 E(kin)=7319.706 temperature=503.719 | | Etotal =-9318.326 grad(E)=35.557 E(BOND)=2216.507 E(ANGL)=2054.916 | | E(DIHE)=1429.933 E(IMPR)=227.957 E(VDW )=304.716 E(ELEC)=-15597.727 | | E(HARM)=0.000 E(CDIH)=15.122 E(NCS )=0.000 E(NOE )=30.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1962.233 E(kin)=7270.420 temperature=500.327 | | Etotal =-9232.653 grad(E)=35.645 E(BOND)=2286.536 E(ANGL)=2068.489 | | E(DIHE)=1450.180 E(IMPR)=229.688 E(VDW )=294.131 E(ELEC)=-15603.908 | | E(HARM)=0.000 E(CDIH)=15.794 E(NCS )=0.000 E(NOE )=26.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.761 E(kin)=43.492 temperature=2.993 | | Etotal =47.150 grad(E)=0.157 E(BOND)=46.472 E(ANGL)=34.229 | | E(DIHE)=10.872 E(IMPR)=6.640 E(VDW )=20.681 E(ELEC)=26.907 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=4.767 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1669.025 E(kin)=7271.540 temperature=500.404 | | Etotal =-8940.566 grad(E)=35.792 E(BOND)=2312.640 E(ANGL)=2057.992 | | E(DIHE)=1504.187 E(IMPR)=225.922 E(VDW )=385.707 E(ELEC)=-15468.867 | | E(HARM)=0.000 E(CDIH)=15.289 E(NCS )=0.000 E(NOE )=26.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=470.877 E(kin)=50.417 temperature=3.470 | | Etotal =467.324 grad(E)=0.633 E(BOND)=75.896 E(ANGL)=43.231 | | E(DIHE)=61.414 E(IMPR)=14.629 E(VDW )=112.480 E(ELEC)=293.888 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=6.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2098.673 E(kin)=7259.526 temperature=499.577 | | Etotal =-9358.198 grad(E)=35.355 E(BOND)=2267.172 E(ANGL)=1996.857 | | E(DIHE)=1433.175 E(IMPR)=236.362 E(VDW )=270.581 E(ELEC)=-15603.469 | | E(HARM)=0.000 E(CDIH)=17.002 E(NCS )=0.000 E(NOE )=24.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2022.085 E(kin)=7276.175 temperature=500.723 | | Etotal =-9298.259 grad(E)=35.541 E(BOND)=2276.543 E(ANGL)=2031.763 | | E(DIHE)=1442.737 E(IMPR)=232.874 E(VDW )=251.896 E(ELEC)=-15576.664 | | E(HARM)=0.000 E(CDIH)=13.630 E(NCS )=0.000 E(NOE )=28.963 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.863 E(kin)=47.494 temperature=3.268 | | Etotal =57.967 grad(E)=0.266 E(BOND)=41.569 E(ANGL)=30.846 | | E(DIHE)=6.285 E(IMPR)=7.459 E(VDW )=33.622 E(ELEC)=52.375 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=6.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1678.832 E(kin)=7271.669 temperature=500.413 | | Etotal =-8950.502 grad(E)=35.785 E(BOND)=2311.638 E(ANGL)=2057.264 | | E(DIHE)=1502.480 E(IMPR)=226.115 E(VDW )=381.990 E(ELEC)=-15471.862 | | E(HARM)=0.000 E(CDIH)=15.242 E(NCS )=0.000 E(NOE )=26.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=467.925 E(kin)=50.344 temperature=3.464 | | Etotal =464.623 grad(E)=0.627 E(BOND)=75.389 E(ANGL)=43.151 | | E(DIHE)=61.400 E(IMPR)=14.523 E(VDW )=113.205 E(ELEC)=290.449 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=6.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1918.457 E(kin)=7338.752 temperature=505.029 | | Etotal =-9257.210 grad(E)=35.425 E(BOND)=2247.611 E(ANGL)=2030.616 | | E(DIHE)=1465.512 E(IMPR)=218.884 E(VDW )=166.151 E(ELEC)=-15425.008 | | E(HARM)=0.000 E(CDIH)=8.355 E(NCS )=0.000 E(NOE )=30.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1985.801 E(kin)=7245.296 temperature=498.598 | | Etotal =-9231.098 grad(E)=35.625 E(BOND)=2286.260 E(ANGL)=2031.903 | | E(DIHE)=1455.467 E(IMPR)=226.173 E(VDW )=235.641 E(ELEC)=-15509.736 | | E(HARM)=0.000 E(CDIH)=12.398 E(NCS )=0.000 E(NOE )=30.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.020 E(kin)=39.796 temperature=2.739 | | Etotal =59.976 grad(E)=0.210 E(BOND)=42.620 E(ANGL)=34.752 | | E(DIHE)=17.665 E(IMPR)=8.125 E(VDW )=29.470 E(ELEC)=64.713 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=5.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1687.129 E(kin)=7270.956 temperature=500.364 | | Etotal =-8958.085 grad(E)=35.780 E(BOND)=2310.952 E(ANGL)=2056.578 | | E(DIHE)=1501.209 E(IMPR)=226.117 E(VDW )=378.034 E(ELEC)=-15472.885 | | E(HARM)=0.000 E(CDIH)=15.166 E(NCS )=0.000 E(NOE )=26.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=464.336 E(kin)=50.270 temperature=3.459 | | Etotal =460.660 grad(E)=0.620 E(BOND)=74.805 E(ANGL)=43.142 | | E(DIHE)=61.112 E(IMPR)=14.388 E(VDW )=114.261 E(ELEC)=286.761 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=6.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1976.271 E(kin)=7261.757 temperature=499.731 | | Etotal =-9238.028 grad(E)=35.849 E(BOND)=2293.185 E(ANGL)=2005.323 | | E(DIHE)=1476.352 E(IMPR)=216.163 E(VDW )=240.173 E(ELEC)=-15503.809 | | E(HARM)=0.000 E(CDIH)=11.088 E(NCS )=0.000 E(NOE )=23.498 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1911.881 E(kin)=7272.512 temperature=500.471 | | Etotal =-9184.392 grad(E)=35.714 E(BOND)=2290.611 E(ANGL)=2017.861 | | E(DIHE)=1477.868 E(IMPR)=219.589 E(VDW )=184.594 E(ELEC)=-15411.040 | | E(HARM)=0.000 E(CDIH)=13.476 E(NCS )=0.000 E(NOE )=22.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.398 E(kin)=46.214 temperature=3.180 | | Etotal =55.148 grad(E)=0.267 E(BOND)=41.955 E(ANGL)=24.643 | | E(DIHE)=8.738 E(IMPR)=6.702 E(VDW )=22.777 E(ELEC)=42.636 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=5.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1693.043 E(kin)=7270.997 temperature=500.367 | | Etotal =-8964.041 grad(E)=35.779 E(BOND)=2310.416 E(ANGL)=2055.560 | | E(DIHE)=1500.595 E(IMPR)=225.945 E(VDW )=372.944 E(ELEC)=-15471.258 | | E(HARM)=0.000 E(CDIH)=15.121 E(NCS )=0.000 E(NOE )=26.637 | | E(COUP)=0.000 E(CARB)=0.000 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)=459.613 E(kin)=50.168 temperature=3.452 | | Etotal =456.087 grad(E)=0.613 E(BOND)=74.199 E(ANGL)=43.204 | | E(DIHE)=60.435 E(IMPR)=14.277 E(VDW )=116.981 E(ELEC)=283.220 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=6.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1949.582 E(kin)=7239.673 temperature=498.211 | | Etotal =-9189.254 grad(E)=35.917 E(BOND)=2296.605 E(ANGL)=2038.216 | | E(DIHE)=1487.240 E(IMPR)=211.983 E(VDW )=180.557 E(ELEC)=-15446.870 | | E(HARM)=0.000 E(CDIH)=13.359 E(NCS )=0.000 E(NOE )=29.655 | | 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)=-1962.326 E(kin)=7260.906 temperature=499.672 | | Etotal =-9223.232 grad(E)=35.663 E(BOND)=2288.087 E(ANGL)=2000.296 | | E(DIHE)=1475.746 E(IMPR)=213.543 E(VDW )=250.134 E(ELEC)=-15491.305 | | E(HARM)=0.000 E(CDIH)=12.094 E(NCS )=0.000 E(NOE )=28.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.497 E(kin)=39.513 temperature=2.719 | | Etotal =39.806 grad(E)=0.249 E(BOND)=37.737 E(ANGL)=32.363 | | E(DIHE)=7.136 E(IMPR)=7.522 E(VDW )=27.257 E(ELEC)=31.878 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=4.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1699.948 E(kin)=7270.739 temperature=500.349 | | Etotal =-8970.687 grad(E)=35.776 E(BOND)=2309.844 E(ANGL)=2054.143 | | E(DIHE)=1499.958 E(IMPR)=225.627 E(VDW )=369.795 E(ELEC)=-15471.772 | | E(HARM)=0.000 E(CDIH)=15.044 E(NCS )=0.000 E(NOE )=26.676 | | 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 1950 steps ----------------------- | E(kin)+E(total)=455.680 E(kin)=49.949 temperature=3.437 | | Etotal =452.107 grad(E)=0.607 E(BOND)=73.575 E(ANGL)=43.840 | | E(DIHE)=59.795 E(IMPR)=14.279 E(VDW )=117.173 E(ELEC)=279.630 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=6.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1922.838 E(kin)=7152.222 temperature=492.193 | | Etotal =-9075.060 grad(E)=35.943 E(BOND)=2321.992 E(ANGL)=2102.223 | | E(DIHE)=1482.946 E(IMPR)=218.808 E(VDW )=212.202 E(ELEC)=-15455.074 | | E(HARM)=0.000 E(CDIH)=20.459 E(NCS )=0.000 E(NOE )=21.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1942.906 E(kin)=7260.687 temperature=499.657 | | Etotal =-9203.593 grad(E)=35.624 E(BOND)=2287.907 E(ANGL)=2013.604 | | E(DIHE)=1496.503 E(IMPR)=223.244 E(VDW )=250.656 E(ELEC)=-15512.934 | | E(HARM)=0.000 E(CDIH)=14.524 E(NCS )=0.000 E(NOE )=22.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.457 E(kin)=42.581 temperature=2.930 | | Etotal =44.327 grad(E)=0.264 E(BOND)=40.603 E(ANGL)=44.894 | | E(DIHE)=6.268 E(IMPR)=7.047 E(VDW )=37.828 E(ELEC)=52.807 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=5.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1706.022 E(kin)=7270.487 temperature=500.332 | | Etotal =-8976.509 grad(E)=35.772 E(BOND)=2309.295 E(ANGL)=2053.129 | | E(DIHE)=1499.871 E(IMPR)=225.567 E(VDW )=366.816 E(ELEC)=-15472.801 | | E(HARM)=0.000 E(CDIH)=15.031 E(NCS )=0.000 E(NOE )=26.582 | | 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 2000 steps ----------------------- | E(kin)+E(total)=451.547 E(kin)=49.803 temperature=3.427 | | Etotal =447.953 grad(E)=0.601 E(BOND)=73.013 E(ANGL)=44.321 | | E(DIHE)=59.054 E(IMPR)=14.148 E(VDW )=117.337 E(ELEC)=276.313 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=6.363 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : 0.01485 -0.00771 0.01150 ang. mom. [amu A/ps] : -39896.79605 9328.16299 55397.04006 kin. ener. [Kcal/mol] : 0.12009 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 586401 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)=-613.290 E(kin)=7371.189 temperature=507.262 | | Etotal =-7984.479 grad(E)=35.469 E(BOND)=2277.815 E(ANGL)=2160.829 | | E(DIHE)=2471.577 E(IMPR)=306.331 E(VDW )=212.202 E(ELEC)=-15455.074 | | E(HARM)=0.000 E(CDIH)=20.459 E(NCS )=0.000 E(NOE )=21.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-939.761 E(kin)=7267.090 temperature=500.098 | | Etotal =-8206.851 grad(E)=35.884 E(BOND)=2331.547 E(ANGL)=2049.902 | | E(DIHE)=2319.569 E(IMPR)=261.322 E(VDW )=164.557 E(ELEC)=-15381.351 | | E(HARM)=0.000 E(CDIH)=13.086 E(NCS )=0.000 E(NOE )=34.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-790.015 E(kin)=7305.443 temperature=502.737 | | Etotal =-8095.457 grad(E)=35.993 E(BOND)=2312.906 E(ANGL)=2079.169 | | E(DIHE)=2361.212 E(IMPR)=270.869 E(VDW )=170.061 E(ELEC)=-15336.233 | | E(HARM)=0.000 E(CDIH)=17.642 E(NCS )=0.000 E(NOE )=28.916 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.322 E(kin)=44.122 temperature=3.036 | | Etotal =100.974 grad(E)=0.338 E(BOND)=50.931 E(ANGL)=30.537 | | E(DIHE)=43.350 E(IMPR)=15.621 E(VDW )=22.135 E(ELEC)=42.144 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=4.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-994.270 E(kin)=7197.685 temperature=495.322 | | Etotal =-8191.955 grad(E)=36.075 E(BOND)=2317.254 E(ANGL)=2053.980 | | E(DIHE)=2295.195 E(IMPR)=270.699 E(VDW )=307.825 E(ELEC)=-15471.143 | | E(HARM)=0.000 E(CDIH)=10.460 E(NCS )=0.000 E(NOE )=23.774 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-997.196 E(kin)=7271.230 temperature=500.383 | | Etotal =-8268.426 grad(E)=35.839 E(BOND)=2303.275 E(ANGL)=2045.037 | | E(DIHE)=2309.083 E(IMPR)=262.147 E(VDW )=273.047 E(ELEC)=-15501.117 | | E(HARM)=0.000 E(CDIH)=11.655 E(NCS )=0.000 E(NOE )=28.448 | | 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)=31.399 E(kin)=39.774 temperature=2.737 | | Etotal =43.329 grad(E)=0.181 E(BOND)=37.576 E(ANGL)=20.708 | | E(DIHE)=15.845 E(IMPR)=4.229 E(VDW )=54.325 E(ELEC)=73.161 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=5.357 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-893.605 E(kin)=7288.336 temperature=501.560 | | Etotal =-8181.942 grad(E)=35.916 E(BOND)=2308.090 E(ANGL)=2062.103 | | E(DIHE)=2335.147 E(IMPR)=266.508 E(VDW )=221.554 E(ELEC)=-15418.675 | | E(HARM)=0.000 E(CDIH)=14.649 E(NCS )=0.000 E(NOE )=28.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.108 E(kin)=45.354 temperature=3.121 | | Etotal =116.259 grad(E)=0.282 E(BOND)=45.013 E(ANGL)=31.176 | | E(DIHE)=41.767 E(IMPR)=12.246 E(VDW )=66.122 E(ELEC)=101.789 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=4.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-923.861 E(kin)=7284.974 temperature=501.329 | | Etotal =-8208.835 grad(E)=35.722 E(BOND)=2286.392 E(ANGL)=2048.419 | | E(DIHE)=2305.584 E(IMPR)=263.929 E(VDW )=255.693 E(ELEC)=-15421.194 | | E(HARM)=0.000 E(CDIH)=11.195 E(NCS )=0.000 E(NOE )=41.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-991.209 E(kin)=7257.617 temperature=499.446 | | Etotal =-8248.827 grad(E)=35.867 E(BOND)=2301.606 E(ANGL)=2050.441 | | E(DIHE)=2292.308 E(IMPR)=260.535 E(VDW )=276.083 E(ELEC)=-15470.055 | | E(HARM)=0.000 E(CDIH)=13.873 E(NCS )=0.000 E(NOE )=26.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.575 E(kin)=37.291 temperature=2.566 | | Etotal =53.197 grad(E)=0.166 E(BOND)=34.292 E(ANGL)=23.767 | | E(DIHE)=11.050 E(IMPR)=8.130 E(VDW )=13.378 E(ELEC)=44.620 | | E(HARM)=0.000 E(CDIH)=2.890 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-926.140 E(kin)=7278.097 temperature=500.855 | | Etotal =-8204.237 grad(E)=35.900 E(BOND)=2305.929 E(ANGL)=2058.216 | | E(DIHE)=2320.867 E(IMPR)=264.517 E(VDW )=239.730 E(ELEC)=-15435.802 | | E(HARM)=0.000 E(CDIH)=14.390 E(NCS )=0.000 E(NOE )=27.915 | | 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 150 steps ----------------------- | E(kin)+E(total)=115.168 E(kin)=45.217 temperature=3.112 | | Etotal =104.634 grad(E)=0.251 E(BOND)=41.858 E(ANGL)=29.436 | | E(DIHE)=40.144 E(IMPR)=11.399 E(VDW )=60.292 E(ELEC)=90.320 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=5.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1022.604 E(kin)=7294.767 temperature=502.003 | | Etotal =-8317.371 grad(E)=35.612 E(BOND)=2325.595 E(ANGL)=2031.959 | | E(DIHE)=2308.706 E(IMPR)=251.470 E(VDW )=199.048 E(ELEC)=-15470.372 | | E(HARM)=0.000 E(CDIH)=17.811 E(NCS )=0.000 E(NOE )=18.413 | | 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)=-924.554 E(kin)=7279.668 temperature=500.964 | | Etotal =-8204.222 grad(E)=35.972 E(BOND)=2313.668 E(ANGL)=2056.179 | | E(DIHE)=2291.837 E(IMPR)=260.384 E(VDW )=212.674 E(ELEC)=-15384.303 | | E(HARM)=0.000 E(CDIH)=15.345 E(NCS )=0.000 E(NOE )=29.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.252 E(kin)=42.982 temperature=2.958 | | Etotal =67.910 grad(E)=0.341 E(BOND)=43.003 E(ANGL)=45.024 | | E(DIHE)=7.730 E(IMPR)=5.382 E(VDW )=28.863 E(ELEC)=42.434 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=10.024 | | 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)=-925.743 E(kin)=7278.490 temperature=500.882 | | Etotal =-8204.233 grad(E)=35.918 E(BOND)=2307.864 E(ANGL)=2057.706 | | E(DIHE)=2313.610 E(IMPR)=263.484 E(VDW )=232.966 E(ELEC)=-15422.927 | | E(HARM)=0.000 E(CDIH)=14.629 E(NCS )=0.000 E(NOE )=28.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.558 E(kin)=44.674 temperature=3.074 | | Etotal =96.768 grad(E)=0.278 E(BOND)=42.280 E(ANGL)=34.021 | | E(DIHE)=37.170 E(IMPR)=10.388 E(VDW )=55.424 E(ELEC)=84.057 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=7.065 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : -0.01028 0.02844 -0.00861 ang. mom. [amu A/ps] : -35147.30332 -36060.70048-157165.49878 kin. ener. [Kcal/mol] : 0.28789 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-1452.230 E(kin)=6753.719 temperature=464.769 | | Etotal =-8205.949 grad(E)=35.129 E(BOND)=2283.259 E(ANGL)=2085.129 | | E(DIHE)=2308.706 E(IMPR)=352.057 E(VDW )=199.048 E(ELEC)=-15470.372 | | E(HARM)=0.000 E(CDIH)=17.811 E(NCS )=0.000 E(NOE )=18.413 | | 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 579737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1646.063 E(kin)=6839.225 temperature=470.654 | | Etotal =-8485.288 grad(E)=35.245 E(BOND)=2286.125 E(ANGL)=1978.899 | | E(DIHE)=2288.840 E(IMPR)=293.947 E(VDW )=236.963 E(ELEC)=-15614.468 | | E(HARM)=0.000 E(CDIH)=13.257 E(NCS )=0.000 E(NOE )=31.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1509.251 E(kin)=6929.792 temperature=476.886 | | Etotal =-8439.043 grad(E)=34.697 E(BOND)=2205.847 E(ANGL)=1973.606 | | E(DIHE)=2296.139 E(IMPR)=305.639 E(VDW )=205.363 E(ELEC)=-15470.282 | | E(HARM)=0.000 E(CDIH)=12.878 E(NCS )=0.000 E(NOE )=31.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.217 E(kin)=61.467 temperature=4.230 | | Etotal =115.392 grad(E)=0.458 E(BOND)=43.562 E(ANGL)=43.928 | | E(DIHE)=8.595 E(IMPR)=19.602 E(VDW )=20.308 E(ELEC)=94.135 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=9.878 | | 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 580038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1653.559 E(kin)=6836.053 temperature=470.435 | | Etotal =-8489.612 grad(E)=34.782 E(BOND)=2252.763 E(ANGL)=1940.650 | | E(DIHE)=2277.708 E(IMPR)=283.055 E(VDW )=317.186 E(ELEC)=-15609.664 | | E(HARM)=0.000 E(CDIH)=7.423 E(NCS )=0.000 E(NOE )=41.265 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1669.700 E(kin)=6902.019 temperature=474.975 | | Etotal =-8571.719 grad(E)=34.406 E(BOND)=2184.187 E(ANGL)=1963.823 | | E(DIHE)=2274.984 E(IMPR)=286.164 E(VDW )=242.537 E(ELEC)=-15568.243 | | E(HARM)=0.000 E(CDIH)=14.294 E(NCS )=0.000 E(NOE )=30.535 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.214 E(kin)=44.244 temperature=3.045 | | Etotal =50.863 grad(E)=0.347 E(BOND)=50.350 E(ANGL)=38.713 | | E(DIHE)=8.702 E(IMPR)=5.655 E(VDW )=33.733 E(ELEC)=35.622 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=3.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1589.475 E(kin)=6915.906 temperature=475.931 | | Etotal =-8505.381 grad(E)=34.551 E(BOND)=2195.017 E(ANGL)=1968.714 | | E(DIHE)=2285.562 E(IMPR)=295.901 E(VDW )=223.950 E(ELEC)=-15519.263 | | E(HARM)=0.000 E(CDIH)=13.586 E(NCS )=0.000 E(NOE )=31.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.159 E(kin)=55.323 temperature=3.807 | | Etotal =111.139 grad(E)=0.431 E(BOND)=48.308 E(ANGL)=41.691 | | E(DIHE)=13.663 E(IMPR)=17.405 E(VDW )=33.477 E(ELEC)=86.396 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=7.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1611.245 E(kin)=6919.943 temperature=476.208 | | Etotal =-8531.187 grad(E)=34.473 E(BOND)=2211.518 E(ANGL)=1932.147 | | E(DIHE)=2293.415 E(IMPR)=290.134 E(VDW )=293.454 E(ELEC)=-15593.874 | | E(HARM)=0.000 E(CDIH)=16.572 E(NCS )=0.000 E(NOE )=25.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1620.615 E(kin)=6898.187 temperature=474.711 | | Etotal =-8518.801 grad(E)=34.508 E(BOND)=2198.739 E(ANGL)=1932.592 | | E(DIHE)=2295.987 E(IMPR)=283.349 E(VDW )=339.881 E(ELEC)=-15610.795 | | E(HARM)=0.000 E(CDIH)=13.348 E(NCS )=0.000 E(NOE )=28.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.469 E(kin)=45.200 temperature=3.111 | | Etotal =52.015 grad(E)=0.266 E(BOND)=47.094 E(ANGL)=36.174 | | E(DIHE)=8.826 E(IMPR)=8.755 E(VDW )=24.979 E(ELEC)=25.624 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=4.722 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1599.855 E(kin)=6909.999 temperature=475.524 | | Etotal =-8509.855 grad(E)=34.537 E(BOND)=2196.258 E(ANGL)=1956.673 | | E(DIHE)=2289.037 E(IMPR)=291.717 E(VDW )=262.594 E(ELEC)=-15549.773 | | E(HARM)=0.000 E(CDIH)=13.507 E(NCS )=0.000 E(NOE )=30.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=88.315 E(kin)=52.832 temperature=3.636 | | Etotal =95.794 grad(E)=0.385 E(BOND)=47.939 E(ANGL)=43.415 | | E(DIHE)=13.213 E(IMPR)=16.202 E(VDW )=62.784 E(ELEC)=84.005 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=6.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1724.179 E(kin)=6904.552 temperature=475.149 | | Etotal =-8628.731 grad(E)=34.360 E(BOND)=2255.906 E(ANGL)=1919.207 | | E(DIHE)=2306.765 E(IMPR)=281.598 E(VDW )=263.266 E(ELEC)=-15700.655 | | E(HARM)=0.000 E(CDIH)=12.027 E(NCS )=0.000 E(NOE )=33.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1695.781 E(kin)=6916.158 temperature=475.948 | | Etotal =-8611.939 grad(E)=34.412 E(BOND)=2196.969 E(ANGL)=1948.100 | | E(DIHE)=2302.981 E(IMPR)=282.796 E(VDW )=252.179 E(ELEC)=-15636.444 | | E(HARM)=0.000 E(CDIH)=12.304 E(NCS )=0.000 E(NOE )=29.175 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.995 E(kin)=48.700 temperature=3.351 | | Etotal =53.436 grad(E)=0.154 E(BOND)=48.663 E(ANGL)=40.614 | | E(DIHE)=9.836 E(IMPR)=8.341 E(VDW )=31.976 E(ELEC)=39.862 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=3.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1623.837 E(kin)=6911.539 temperature=475.630 | | Etotal =-8535.376 grad(E)=34.506 E(BOND)=2196.436 E(ANGL)=1954.530 | | E(DIHE)=2292.523 E(IMPR)=289.487 E(VDW )=259.990 E(ELEC)=-15571.441 | | E(HARM)=0.000 E(CDIH)=13.206 E(NCS )=0.000 E(NOE )=29.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=89.650 E(kin)=51.899 temperature=3.572 | | Etotal =97.725 grad(E)=0.346 E(BOND)=48.122 E(ANGL)=42.893 | | E(DIHE)=13.841 E(IMPR)=15.140 E(VDW )=56.853 E(ELEC)=84.251 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=6.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : -0.00770 0.02980 0.04148 ang. mom. [amu A/ps] : 162295.98089 81701.65647-111083.12150 kin. ener. [Kcal/mol] : 0.77708 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-1939.332 E(kin)=6562.436 temperature=451.606 | | Etotal =-8501.768 grad(E)=33.950 E(BOND)=2213.410 E(ANGL)=1976.025 | | E(DIHE)=2306.765 E(IMPR)=394.237 E(VDW )=263.266 E(ELEC)=-15700.655 | | E(HARM)=0.000 E(CDIH)=12.027 E(NCS )=0.000 E(NOE )=33.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2327.970 E(kin)=6580.539 temperature=452.852 | | Etotal =-8908.509 grad(E)=33.554 E(BOND)=2129.892 E(ANGL)=1790.181 | | E(DIHE)=2287.942 E(IMPR)=318.846 E(VDW )=294.918 E(ELEC)=-15766.983 | | E(HARM)=0.000 E(CDIH)=10.709 E(NCS )=0.000 E(NOE )=25.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2160.860 E(kin)=6587.593 temperature=453.337 | | Etotal =-8748.453 grad(E)=33.730 E(BOND)=2130.959 E(ANGL)=1880.147 | | E(DIHE)=2294.628 E(IMPR)=332.402 E(VDW )=273.079 E(ELEC)=-15701.223 | | E(HARM)=0.000 E(CDIH)=13.795 E(NCS )=0.000 E(NOE )=27.761 | | 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)=124.262 E(kin)=47.403 temperature=3.262 | | Etotal =121.656 grad(E)=0.400 E(BOND)=48.311 E(ANGL)=48.589 | | E(DIHE)=11.025 E(IMPR)=19.583 E(VDW )=19.434 E(ELEC)=39.930 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=4.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2460.758 E(kin)=6442.863 temperature=443.377 | | Etotal =-8903.621 grad(E)=34.191 E(BOND)=2150.783 E(ANGL)=1860.789 | | E(DIHE)=2297.612 E(IMPR)=323.269 E(VDW )=316.001 E(ELEC)=-15896.147 | | E(HARM)=0.000 E(CDIH)=18.446 E(NCS )=0.000 E(NOE )=25.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2367.661 E(kin)=6553.638 temperature=451.000 | | Etotal =-8921.299 grad(E)=33.515 E(BOND)=2113.461 E(ANGL)=1845.254 | | E(DIHE)=2292.235 E(IMPR)=312.568 E(VDW )=275.870 E(ELEC)=-15807.873 | | E(HARM)=0.000 E(CDIH)=13.111 E(NCS )=0.000 E(NOE )=34.076 | | 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)=47.701 E(kin)=55.742 temperature=3.836 | | Etotal =78.326 grad(E)=0.484 E(BOND)=47.185 E(ANGL)=46.286 | | E(DIHE)=11.382 E(IMPR)=8.765 E(VDW )=24.558 E(ELEC)=46.539 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=3.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2264.260 E(kin)=6570.616 temperature=452.169 | | Etotal =-8834.876 grad(E)=33.622 E(BOND)=2122.210 E(ANGL)=1862.700 | | E(DIHE)=2293.431 E(IMPR)=322.485 E(VDW )=274.474 E(ELEC)=-15754.548 | | E(HARM)=0.000 E(CDIH)=13.453 E(NCS )=0.000 E(NOE )=30.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.821 E(kin)=54.455 temperature=3.747 | | Etotal =133.927 grad(E)=0.457 E(BOND)=48.546 E(ANGL)=50.557 | | E(DIHE)=11.269 E(IMPR)=18.124 E(VDW )=22.189 E(ELEC)=68.729 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=5.329 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2497.424 E(kin)=6526.009 temperature=449.099 | | Etotal =-9023.433 grad(E)=33.807 E(BOND)=2128.392 E(ANGL)=1877.059 | | E(DIHE)=2284.079 E(IMPR)=318.926 E(VDW )=406.535 E(ELEC)=-16081.387 | | E(HARM)=0.000 E(CDIH)=10.239 E(NCS )=0.000 E(NOE )=32.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2462.913 E(kin)=6545.411 temperature=450.434 | | Etotal =-9008.324 grad(E)=33.411 E(BOND)=2101.973 E(ANGL)=1865.211 | | E(DIHE)=2287.575 E(IMPR)=312.564 E(VDW )=336.325 E(ELEC)=-15952.015 | | E(HARM)=0.000 E(CDIH)=13.011 E(NCS )=0.000 E(NOE )=27.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.746 E(kin)=51.132 temperature=3.519 | | Etotal =58.352 grad(E)=0.459 E(BOND)=43.083 E(ANGL)=43.001 | | E(DIHE)=6.291 E(IMPR)=7.525 E(VDW )=37.450 E(ELEC)=55.262 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=2.856 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2330.478 E(kin)=6562.214 temperature=451.591 | | Etotal =-8892.692 grad(E)=33.552 E(BOND)=2115.464 E(ANGL)=1863.537 | | E(DIHE)=2291.479 E(IMPR)=319.178 E(VDW )=295.091 E(ELEC)=-15820.370 | | E(HARM)=0.000 E(CDIH)=13.305 E(NCS )=0.000 E(NOE )=29.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.292 E(kin)=54.677 temperature=3.763 | | Etotal =140.634 grad(E)=0.468 E(BOND)=47.758 E(ANGL)=48.185 | | E(DIHE)=10.270 E(IMPR)=16.117 E(VDW )=40.569 E(ELEC)=113.279 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=5.001 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2405.083 E(kin)=6506.968 temperature=447.789 | | Etotal =-8912.051 grad(E)=33.860 E(BOND)=2142.439 E(ANGL)=1849.276 | | E(DIHE)=2293.568 E(IMPR)=361.877 E(VDW )=354.129 E(ELEC)=-15948.321 | | E(HARM)=0.000 E(CDIH)=13.396 E(NCS )=0.000 E(NOE )=21.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2516.811 E(kin)=6527.612 temperature=449.209 | | Etotal =-9044.423 grad(E)=33.331 E(BOND)=2090.674 E(ANGL)=1806.452 | | E(DIHE)=2287.298 E(IMPR)=343.757 E(VDW )=385.209 E(ELEC)=-15999.618 | | E(HARM)=0.000 E(CDIH)=12.172 E(NCS )=0.000 E(NOE )=29.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.967 E(kin)=45.073 temperature=3.102 | | Etotal =71.433 grad(E)=0.294 E(BOND)=36.887 E(ANGL)=31.375 | | E(DIHE)=8.933 E(IMPR)=12.489 E(VDW )=20.540 E(ELEC)=38.451 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=3.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2377.061 E(kin)=6553.564 temperature=450.995 | | Etotal =-8930.625 grad(E)=33.497 E(BOND)=2109.267 E(ANGL)=1849.266 | | E(DIHE)=2290.434 E(IMPR)=325.323 E(VDW )=317.621 E(ELEC)=-15865.182 | | E(HARM)=0.000 E(CDIH)=13.022 E(NCS )=0.000 E(NOE )=29.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.252 E(kin)=54.539 temperature=3.753 | | Etotal =142.919 grad(E)=0.442 E(BOND)=46.541 E(ANGL)=50.975 | | E(DIHE)=10.116 E(IMPR)=18.630 E(VDW )=53.503 E(ELEC)=126.562 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=4.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : 0.07252 0.00125 -0.05423 ang. mom. [amu A/ps] : 137686.85533 127013.58036-326380.88774 kin. ener. [Kcal/mol] : 2.38905 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-2493.386 E(kin)=6258.769 temperature=430.709 | | Etotal =-8752.155 grad(E)=33.578 E(BOND)=2105.017 E(ANGL)=1901.843 | | E(DIHE)=2293.568 E(IMPR)=506.627 E(VDW )=354.129 E(ELEC)=-15948.321 | | E(HARM)=0.000 E(CDIH)=13.396 E(NCS )=0.000 E(NOE )=21.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3084.432 E(kin)=6193.466 temperature=426.215 | | Etotal =-9277.898 grad(E)=32.709 E(BOND)=2008.741 E(ANGL)=1768.329 | | E(DIHE)=2276.014 E(IMPR)=357.275 E(VDW )=315.650 E(ELEC)=-16040.325 | | E(HARM)=0.000 E(CDIH)=10.390 E(NCS )=0.000 E(NOE )=26.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2876.680 E(kin)=6247.126 temperature=429.907 | | Etotal =-9123.807 grad(E)=32.707 E(BOND)=2030.409 E(ANGL)=1776.316 | | E(DIHE)=2283.628 E(IMPR)=396.537 E(VDW )=329.932 E(ELEC)=-15982.701 | | E(HARM)=0.000 E(CDIH)=13.246 E(NCS )=0.000 E(NOE )=28.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.879 E(kin)=49.710 temperature=3.421 | | Etotal =141.315 grad(E)=0.253 E(BOND)=33.421 E(ANGL)=47.284 | | E(DIHE)=9.447 E(IMPR)=32.459 E(VDW )=30.138 E(ELEC)=66.359 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=6.301 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3126.207 E(kin)=6150.982 temperature=423.291 | | Etotal =-9277.188 grad(E)=32.694 E(BOND)=2059.108 E(ANGL)=1775.604 | | E(DIHE)=2295.573 E(IMPR)=321.144 E(VDW )=304.623 E(ELEC)=-16081.107 | | E(HARM)=0.000 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=33.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3125.790 E(kin)=6180.784 temperature=425.342 | | Etotal =-9306.575 grad(E)=32.396 E(BOND)=2004.586 E(ANGL)=1756.811 | | E(DIHE)=2283.810 E(IMPR)=326.755 E(VDW )=275.833 E(ELEC)=-15994.229 | | E(HARM)=0.000 E(CDIH)=10.503 E(NCS )=0.000 E(NOE )=29.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.052 E(kin)=44.099 temperature=3.035 | | Etotal =46.135 grad(E)=0.278 E(BOND)=35.633 E(ANGL)=34.204 | | E(DIHE)=7.378 E(IMPR)=14.757 E(VDW )=21.714 E(ELEC)=40.104 | | E(HARM)=0.000 E(CDIH)=3.210 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3001.235 E(kin)=6213.955 temperature=427.625 | | Etotal =-9215.191 grad(E)=32.552 E(BOND)=2017.497 E(ANGL)=1766.563 | | E(DIHE)=2283.719 E(IMPR)=361.646 E(VDW )=302.883 E(ELEC)=-15988.465 | | E(HARM)=0.000 E(CDIH)=11.874 E(NCS )=0.000 E(NOE )=29.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.774 E(kin)=57.517 temperature=3.958 | | Etotal =139.285 grad(E)=0.308 E(BOND)=36.879 E(ANGL)=42.402 | | E(DIHE)=8.476 E(IMPR)=43.047 E(VDW )=37.704 E(ELEC)=55.128 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=5.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3351.532 E(kin)=6269.297 temperature=431.433 | | Etotal =-9620.829 grad(E)=31.393 E(BOND)=1951.321 E(ANGL)=1645.096 | | E(DIHE)=2283.607 E(IMPR)=323.503 E(VDW )=327.347 E(ELEC)=-16192.855 | | E(HARM)=0.000 E(CDIH)=10.935 E(NCS )=0.000 E(NOE )=30.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3225.921 E(kin)=6203.979 temperature=426.938 | | Etotal =-9429.901 grad(E)=32.242 E(BOND)=2000.490 E(ANGL)=1741.558 | | E(DIHE)=2289.984 E(IMPR)=316.957 E(VDW )=365.184 E(ELEC)=-16184.908 | | E(HARM)=0.000 E(CDIH)=11.182 E(NCS )=0.000 E(NOE )=29.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.629 E(kin)=53.571 temperature=3.687 | | Etotal =86.198 grad(E)=0.436 E(BOND)=27.554 E(ANGL)=47.651 | | E(DIHE)=13.083 E(IMPR)=9.517 E(VDW )=39.967 E(ELEC)=53.485 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=6.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3076.131 E(kin)=6210.630 temperature=427.396 | | Etotal =-9286.761 grad(E)=32.448 E(BOND)=2011.828 E(ANGL)=1758.228 | | E(DIHE)=2285.807 E(IMPR)=346.750 E(VDW )=323.650 E(ELEC)=-16053.946 | | E(HARM)=0.000 E(CDIH)=11.643 E(NCS )=0.000 E(NOE )=29.279 | | 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 150 steps ----------------------- | E(kin)+E(total)=181.886 E(kin)=56.428 temperature=3.883 | | Etotal =160.171 grad(E)=0.385 E(BOND)=34.986 E(ANGL)=45.766 | | E(DIHE)=10.662 E(IMPR)=41.345 E(VDW )=48.402 E(ELEC)=107.495 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=5.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3338.774 E(kin)=6178.113 temperature=425.158 | | Etotal =-9516.887 grad(E)=31.714 E(BOND)=1998.304 E(ANGL)=1709.690 | | E(DIHE)=2279.633 E(IMPR)=348.299 E(VDW )=365.030 E(ELEC)=-16237.571 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=16.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3369.467 E(kin)=6172.240 temperature=424.754 | | Etotal =-9541.707 grad(E)=32.060 E(BOND)=1982.657 E(ANGL)=1711.678 | | E(DIHE)=2286.450 E(IMPR)=322.799 E(VDW )=370.452 E(ELEC)=-16249.784 | | E(HARM)=0.000 E(CDIH)=10.166 E(NCS )=0.000 E(NOE )=23.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.966 E(kin)=47.006 temperature=3.235 | | Etotal =55.965 grad(E)=0.425 E(BOND)=23.191 E(ANGL)=37.729 | | E(DIHE)=5.962 E(IMPR)=18.538 E(VDW )=20.208 E(ELEC)=36.852 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=2.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3149.465 E(kin)=6201.033 temperature=426.735 | | Etotal =-9350.497 grad(E)=32.351 E(BOND)=2004.536 E(ANGL)=1746.591 | | E(DIHE)=2285.968 E(IMPR)=340.762 E(VDW )=335.350 E(ELEC)=-16102.905 | | E(HARM)=0.000 E(CDIH)=11.274 E(NCS )=0.000 E(NOE )=27.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=202.832 E(kin)=56.717 temperature=3.903 | | Etotal =179.475 grad(E)=0.430 E(BOND)=34.814 E(ANGL)=48.301 | | E(DIHE)=9.707 E(IMPR)=38.412 E(VDW )=47.643 E(ELEC)=127.267 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=5.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : -0.01813 0.00727 -0.01727 ang. mom. [amu A/ps] : -79624.75735 139623.69466 -59149.31507 kin. ener. [Kcal/mol] : 0.19809 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-3518.044 E(kin)=5847.185 temperature=402.385 | | Etotal =-9365.229 grad(E)=31.463 E(BOND)=1962.018 E(ANGL)=1758.315 | | E(DIHE)=2279.633 E(IMPR)=487.619 E(VDW )=365.030 E(ELEC)=-16237.571 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=16.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3975.099 E(kin)=5878.010 temperature=404.506 | | Etotal =-9853.110 grad(E)=30.992 E(BOND)=1897.618 E(ANGL)=1650.759 | | E(DIHE)=2292.056 E(IMPR)=330.399 E(VDW )=313.548 E(ELEC)=-16366.975 | | E(HARM)=0.000 E(CDIH)=8.316 E(NCS )=0.000 E(NOE )=21.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3794.500 E(kin)=5870.566 temperature=403.994 | | Etotal =-9665.066 grad(E)=31.188 E(BOND)=1932.646 E(ANGL)=1656.395 | | E(DIHE)=2288.976 E(IMPR)=370.118 E(VDW )=328.511 E(ELEC)=-16279.577 | | E(HARM)=0.000 E(CDIH)=11.071 E(NCS )=0.000 E(NOE )=26.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.714 E(kin)=43.048 temperature=2.962 | | Etotal =130.925 grad(E)=0.299 E(BOND)=39.670 E(ANGL)=40.136 | | E(DIHE)=7.469 E(IMPR)=37.544 E(VDW )=15.860 E(ELEC)=55.154 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=6.388 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3999.454 E(kin)=5814.516 temperature=400.136 | | Etotal =-9813.969 grad(E)=31.042 E(BOND)=1900.085 E(ANGL)=1652.629 | | E(DIHE)=2299.433 E(IMPR)=327.835 E(VDW )=426.205 E(ELEC)=-16450.366 | | E(HARM)=0.000 E(CDIH)=10.702 E(NCS )=0.000 E(NOE )=19.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4041.940 E(kin)=5813.900 temperature=400.094 | | Etotal =-9855.840 grad(E)=30.842 E(BOND)=1902.670 E(ANGL)=1631.633 | | E(DIHE)=2296.936 E(IMPR)=334.061 E(VDW )=381.218 E(ELEC)=-16436.812 | | E(HARM)=0.000 E(CDIH)=11.683 E(NCS )=0.000 E(NOE )=22.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.543 E(kin)=42.950 temperature=2.956 | | Etotal =49.091 grad(E)=0.208 E(BOND)=28.623 E(ANGL)=30.728 | | E(DIHE)=9.713 E(IMPR)=7.196 E(VDW )=54.392 E(ELEC)=31.078 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=2.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3918.220 E(kin)=5842.233 temperature=402.044 | | Etotal =-9760.453 grad(E)=31.015 E(BOND)=1917.658 E(ANGL)=1644.014 | | E(DIHE)=2292.956 E(IMPR)=352.089 E(VDW )=354.865 E(ELEC)=-16358.195 | | E(HARM)=0.000 E(CDIH)=11.377 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.195 E(kin)=51.494 temperature=3.544 | | Etotal =137.383 grad(E)=0.311 E(BOND)=37.698 E(ANGL)=37.826 | | E(DIHE)=9.535 E(IMPR)=32.491 E(VDW )=47.953 E(ELEC)=90.469 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=5.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4061.822 E(kin)=5907.737 temperature=406.552 | | Etotal =-9969.558 grad(E)=30.344 E(BOND)=1865.862 E(ANGL)=1594.009 | | E(DIHE)=2298.707 E(IMPR)=366.277 E(VDW )=474.186 E(ELEC)=-16606.393 | | E(HARM)=0.000 E(CDIH)=14.187 E(NCS )=0.000 E(NOE )=23.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4052.413 E(kin)=5821.477 temperature=400.615 | | Etotal =-9873.889 grad(E)=30.814 E(BOND)=1904.769 E(ANGL)=1629.210 | | E(DIHE)=2290.575 E(IMPR)=344.998 E(VDW )=425.113 E(ELEC)=-16507.759 | | E(HARM)=0.000 E(CDIH)=11.064 E(NCS )=0.000 E(NOE )=28.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.097 E(kin)=45.788 temperature=3.151 | | Etotal =47.944 grad(E)=0.399 E(BOND)=30.666 E(ANGL)=33.930 | | E(DIHE)=7.334 E(IMPR)=15.672 E(VDW )=32.511 E(ELEC)=40.628 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=6.322 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3962.951 E(kin)=5835.314 temperature=401.568 | | Etotal =-9798.265 grad(E)=30.948 E(BOND)=1913.362 E(ANGL)=1639.079 | | E(DIHE)=2292.162 E(IMPR)=349.726 E(VDW )=378.281 E(ELEC)=-16408.049 | | E(HARM)=0.000 E(CDIH)=11.273 E(NCS )=0.000 E(NOE )=25.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.369 E(kin)=50.620 temperature=3.483 | | Etotal =127.313 grad(E)=0.355 E(BOND)=36.025 E(ANGL)=37.233 | | E(DIHE)=8.933 E(IMPR)=28.228 E(VDW )=54.607 E(ELEC)=104.774 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=5.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4104.130 E(kin)=5844.982 temperature=402.233 | | Etotal =-9949.112 grad(E)=30.209 E(BOND)=1927.515 E(ANGL)=1571.367 | | E(DIHE)=2292.422 E(IMPR)=324.866 E(VDW )=444.445 E(ELEC)=-16542.498 | | E(HARM)=0.000 E(CDIH)=7.867 E(NCS )=0.000 E(NOE )=24.904 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4104.686 E(kin)=5815.718 temperature=400.219 | | Etotal =-9920.404 grad(E)=30.756 E(BOND)=1900.790 E(ANGL)=1617.164 | | E(DIHE)=2289.792 E(IMPR)=336.291 E(VDW )=444.907 E(ELEC)=-16549.419 | | E(HARM)=0.000 E(CDIH)=11.760 E(NCS )=0.000 E(NOE )=28.311 | | 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)=14.367 E(kin)=41.382 temperature=2.848 | | Etotal =42.721 grad(E)=0.398 E(BOND)=30.217 E(ANGL)=26.737 | | E(DIHE)=8.201 E(IMPR)=17.443 E(VDW )=22.580 E(ELEC)=33.152 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=4.959 | | 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)=-3998.385 E(kin)=5830.415 temperature=401.231 | | Etotal =-9828.800 grad(E)=30.900 E(BOND)=1910.219 E(ANGL)=1633.601 | | E(DIHE)=2291.570 E(IMPR)=346.367 E(VDW )=394.937 E(ELEC)=-16443.392 | | E(HARM)=0.000 E(CDIH)=11.395 E(NCS )=0.000 E(NOE )=26.504 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.797 E(kin)=49.213 temperature=3.387 | | Etotal =124.136 grad(E)=0.376 E(BOND)=35.089 E(ANGL)=36.173 | | E(DIHE)=8.815 E(IMPR)=26.599 E(VDW )=56.536 E(ELEC)=110.703 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=5.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : -0.02696 0.06767 0.05167 ang. mom. [amu A/ps] : 252702.12691 -52350.05873-138037.13480 kin. ener. [Kcal/mol] : 2.32306 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-4257.130 E(kin)=5549.445 temperature=381.895 | | Etotal =-9806.575 grad(E)=30.060 E(BOND)=1893.516 E(ANGL)=1617.955 | | E(DIHE)=2292.422 E(IMPR)=454.812 E(VDW )=444.445 E(ELEC)=-16542.498 | | E(HARM)=0.000 E(CDIH)=7.867 E(NCS )=0.000 E(NOE )=24.904 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4804.898 E(kin)=5486.203 temperature=377.543 | | Etotal =-10291.101 grad(E)=29.888 E(BOND)=1825.556 E(ANGL)=1550.226 | | E(DIHE)=2276.005 E(IMPR)=345.019 E(VDW )=501.194 E(ELEC)=-16823.556 | | E(HARM)=0.000 E(CDIH)=6.490 E(NCS )=0.000 E(NOE )=27.965 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4611.593 E(kin)=5516.484 temperature=379.627 | | Etotal =-10128.077 grad(E)=30.138 E(BOND)=1828.481 E(ANGL)=1567.113 | | E(DIHE)=2286.249 E(IMPR)=369.361 E(VDW )=441.095 E(ELEC)=-16661.386 | | E(HARM)=0.000 E(CDIH)=11.155 E(NCS )=0.000 E(NOE )=29.855 | | 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)=162.230 E(kin)=55.990 temperature=3.853 | | Etotal =133.333 grad(E)=0.449 E(BOND)=35.004 E(ANGL)=43.622 | | E(DIHE)=6.097 E(IMPR)=23.602 E(VDW )=28.788 E(ELEC)=82.696 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=4.382 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4845.073 E(kin)=5366.386 temperature=369.298 | | Etotal =-10211.459 grad(E)=30.096 E(BOND)=1800.531 E(ANGL)=1524.106 | | E(DIHE)=2303.582 E(IMPR)=368.519 E(VDW )=451.973 E(ELEC)=-16704.172 | | E(HARM)=0.000 E(CDIH)=10.727 E(NCS )=0.000 E(NOE )=33.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4876.329 E(kin)=5451.373 temperature=375.146 | | Etotal =-10327.702 grad(E)=29.816 E(BOND)=1810.653 E(ANGL)=1522.383 | | E(DIHE)=2285.558 E(IMPR)=348.601 E(VDW )=449.891 E(ELEC)=-16786.271 | | E(HARM)=0.000 E(CDIH)=9.377 E(NCS )=0.000 E(NOE )=32.107 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.737 E(kin)=40.081 temperature=2.758 | | Etotal =42.807 grad(E)=0.272 E(BOND)=27.647 E(ANGL)=27.896 | | E(DIHE)=7.760 E(IMPR)=9.551 E(VDW )=18.923 E(ELEC)=31.348 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=4.978 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4743.961 E(kin)=5483.929 temperature=377.386 | | Etotal =-10227.890 grad(E)=29.977 E(BOND)=1819.567 E(ANGL)=1544.748 | | E(DIHE)=2285.903 E(IMPR)=358.981 E(VDW )=445.493 E(ELEC)=-16723.829 | | E(HARM)=0.000 E(CDIH)=10.266 E(NCS )=0.000 E(NOE )=30.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.101 E(kin)=58.570 temperature=4.031 | | Etotal =140.597 grad(E)=0.405 E(BOND)=32.776 E(ANGL)=42.904 | | E(DIHE)=6.986 E(IMPR)=20.782 E(VDW )=24.754 E(ELEC)=88.372 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=4.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4851.572 E(kin)=5392.541 temperature=371.097 | | Etotal =-10244.113 grad(E)=30.228 E(BOND)=1794.595 E(ANGL)=1582.670 | | E(DIHE)=2279.333 E(IMPR)=353.676 E(VDW )=459.772 E(ELEC)=-16744.911 | | E(HARM)=0.000 E(CDIH)=7.981 E(NCS )=0.000 E(NOE )=22.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4851.285 E(kin)=5451.400 temperature=375.148 | | Etotal =-10302.685 grad(E)=29.823 E(BOND)=1807.188 E(ANGL)=1540.912 | | E(DIHE)=2288.818 E(IMPR)=341.067 E(VDW )=460.075 E(ELEC)=-16774.146 | | E(HARM)=0.000 E(CDIH)=7.552 E(NCS )=0.000 E(NOE )=25.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.856 E(kin)=34.418 temperature=2.369 | | Etotal =39.380 grad(E)=0.249 E(BOND)=34.252 E(ANGL)=33.183 | | E(DIHE)=8.044 E(IMPR)=10.740 E(VDW )=23.809 E(ELEC)=35.625 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=3.953 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4779.736 E(kin)=5473.086 temperature=376.640 | | Etotal =-10252.822 grad(E)=29.926 E(BOND)=1815.441 E(ANGL)=1543.469 | | E(DIHE)=2286.875 E(IMPR)=353.010 E(VDW )=450.354 E(ELEC)=-16740.601 | | E(HARM)=0.000 E(CDIH)=9.361 E(NCS )=0.000 E(NOE )=29.270 | | 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 150 steps ----------------------- | E(kin)+E(total)=153.048 E(kin)=54.009 temperature=3.717 | | Etotal =122.223 grad(E)=0.368 E(BOND)=33.783 E(ANGL)=39.968 | | E(DIHE)=7.483 E(IMPR)=19.942 E(VDW )=25.391 E(ELEC)=78.690 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=5.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4936.615 E(kin)=5442.460 temperature=374.533 | | Etotal =-10379.075 grad(E)=29.892 E(BOND)=1766.465 E(ANGL)=1523.303 | | E(DIHE)=2287.950 E(IMPR)=357.175 E(VDW )=400.752 E(ELEC)=-16747.372 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=27.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4897.958 E(kin)=5460.946 temperature=375.805 | | Etotal =-10358.905 grad(E)=29.744 E(BOND)=1792.171 E(ANGL)=1525.474 | | E(DIHE)=2275.036 E(IMPR)=346.091 E(VDW )=432.857 E(ELEC)=-16763.819 | | E(HARM)=0.000 E(CDIH)=10.975 E(NCS )=0.000 E(NOE )=22.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.527 E(kin)=37.329 temperature=2.569 | | Etotal =42.842 grad(E)=0.282 E(BOND)=34.710 E(ANGL)=25.924 | | E(DIHE)=6.953 E(IMPR)=10.500 E(VDW )=15.344 E(ELEC)=17.686 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=2.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4809.291 E(kin)=5470.051 temperature=376.431 | | Etotal =-10279.342 grad(E)=29.880 E(BOND)=1809.623 E(ANGL)=1538.970 | | E(DIHE)=2283.915 E(IMPR)=351.280 E(VDW )=445.979 E(ELEC)=-16746.406 | | E(HARM)=0.000 E(CDIH)=9.765 E(NCS )=0.000 E(NOE )=27.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.751 E(kin)=50.633 temperature=3.484 | | Etotal =117.358 grad(E)=0.357 E(BOND)=35.478 E(ANGL)=37.773 | | E(DIHE)=8.964 E(IMPR)=18.297 E(VDW )=24.491 E(ELEC)=69.451 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=5.575 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : 0.01052 -0.01039 -0.03006 ang. mom. [amu A/ps] :-135809.29126-206807.84964 -19585.52759 kin. ener. [Kcal/mol] : 0.32678 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-5142.063 E(kin)=5076.927 temperature=349.378 | | Etotal =-10218.990 grad(E)=29.881 E(BOND)=1735.648 E(ANGL)=1571.335 | | E(DIHE)=2287.950 E(IMPR)=500.046 E(VDW )=400.752 E(ELEC)=-16747.372 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=27.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5628.528 E(kin)=5146.423 temperature=354.160 | | Etotal =-10774.951 grad(E)=29.177 E(BOND)=1701.463 E(ANGL)=1509.470 | | E(DIHE)=2281.467 E(IMPR)=309.054 E(VDW )=525.256 E(ELEC)=-17123.794 | | E(HARM)=0.000 E(CDIH)=7.378 E(NCS )=0.000 E(NOE )=14.755 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5404.869 E(kin)=5148.174 temperature=354.281 | | Etotal =-10553.042 grad(E)=29.236 E(BOND)=1751.229 E(ANGL)=1492.656 | | E(DIHE)=2280.646 E(IMPR)=363.801 E(VDW )=434.981 E(ELEC)=-16911.189 | | E(HARM)=0.000 E(CDIH)=9.239 E(NCS )=0.000 E(NOE )=25.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.341 E(kin)=38.527 temperature=2.651 | | Etotal =141.637 grad(E)=0.365 E(BOND)=32.511 E(ANGL)=34.362 | | E(DIHE)=5.737 E(IMPR)=34.398 E(VDW )=35.049 E(ELEC)=107.605 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=4.472 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5772.378 E(kin)=5053.120 temperature=347.740 | | Etotal =-10825.498 grad(E)=28.997 E(BOND)=1738.403 E(ANGL)=1450.492 | | E(DIHE)=2290.165 E(IMPR)=351.396 E(VDW )=462.290 E(ELEC)=-17164.458 | | E(HARM)=0.000 E(CDIH)=10.972 E(NCS )=0.000 E(NOE )=35.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5700.940 E(kin)=5100.810 temperature=351.021 | | Etotal =-10801.750 grad(E)=28.793 E(BOND)=1725.947 E(ANGL)=1446.817 | | E(DIHE)=2282.549 E(IMPR)=338.928 E(VDW )=504.769 E(ELEC)=-17134.679 | | E(HARM)=0.000 E(CDIH)=8.742 E(NCS )=0.000 E(NOE )=25.176 | | 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)=25.547 E(kin)=33.993 temperature=2.339 | | Etotal =43.636 grad(E)=0.229 E(BOND)=30.267 E(ANGL)=30.634 | | E(DIHE)=8.997 E(IMPR)=15.740 E(VDW )=32.400 E(ELEC)=25.086 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=5.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5552.904 E(kin)=5124.492 temperature=352.651 | | Etotal =-10677.396 grad(E)=29.014 E(BOND)=1738.588 E(ANGL)=1469.736 | | E(DIHE)=2281.597 E(IMPR)=351.364 E(VDW )=469.875 E(ELEC)=-17022.934 | | E(HARM)=0.000 E(CDIH)=8.991 E(NCS )=0.000 E(NOE )=25.385 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.317 E(kin)=43.368 temperature=2.984 | | Etotal =162.624 grad(E)=0.377 E(BOND)=33.857 E(ANGL)=39.811 | | E(DIHE)=7.605 E(IMPR)=29.499 E(VDW )=48.546 E(ELEC)=136.349 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=5.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5786.888 E(kin)=5128.880 temperature=352.953 | | Etotal =-10915.768 grad(E)=28.387 E(BOND)=1701.506 E(ANGL)=1465.130 | | E(DIHE)=2285.938 E(IMPR)=313.803 E(VDW )=479.957 E(ELEC)=-17190.904 | | E(HARM)=0.000 E(CDIH)=7.837 E(NCS )=0.000 E(NOE )=20.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5762.312 E(kin)=5088.508 temperature=350.175 | | Etotal =-10850.821 grad(E)=28.709 E(BOND)=1716.574 E(ANGL)=1452.093 | | E(DIHE)=2280.961 E(IMPR)=324.926 E(VDW )=453.422 E(ELEC)=-17112.517 | | E(HARM)=0.000 E(CDIH)=9.296 E(NCS )=0.000 E(NOE )=24.425 | | 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)=16.120 E(kin)=30.367 temperature=2.090 | | Etotal =35.051 grad(E)=0.256 E(BOND)=26.050 E(ANGL)=30.757 | | E(DIHE)=7.285 E(IMPR)=17.843 E(VDW )=19.806 E(ELEC)=49.182 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=3.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5622.707 E(kin)=5112.497 temperature=351.826 | | Etotal =-10735.204 grad(E)=28.913 E(BOND)=1731.250 E(ANGL)=1463.855 | | E(DIHE)=2281.385 E(IMPR)=342.551 E(VDW )=464.391 E(ELEC)=-17052.795 | | E(HARM)=0.000 E(CDIH)=9.092 E(NCS )=0.000 E(NOE )=25.065 | | 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 150 steps ----------------------- | E(kin)+E(total)=177.504 E(kin)=43.000 temperature=2.959 | | Etotal =157.239 grad(E)=0.370 E(BOND)=33.138 E(ANGL)=37.962 | | E(DIHE)=7.506 E(IMPR)=29.010 E(VDW )=41.977 E(ELEC)=122.408 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=4.659 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5827.681 E(kin)=5095.631 temperature=350.665 | | Etotal =-10923.312 grad(E)=28.767 E(BOND)=1745.319 E(ANGL)=1403.541 | | E(DIHE)=2279.550 E(IMPR)=328.347 E(VDW )=514.524 E(ELEC)=-17239.274 | | E(HARM)=0.000 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=34.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5774.684 E(kin)=5091.411 temperature=350.375 | | Etotal =-10866.095 grad(E)=28.674 E(BOND)=1720.149 E(ANGL)=1459.160 | | E(DIHE)=2273.347 E(IMPR)=332.896 E(VDW )=491.946 E(ELEC)=-17180.290 | | E(HARM)=0.000 E(CDIH)=8.627 E(NCS )=0.000 E(NOE )=28.071 | | 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)=33.670 E(kin)=44.231 temperature=3.044 | | Etotal =55.686 grad(E)=0.219 E(BOND)=38.693 E(ANGL)=36.623 | | E(DIHE)=7.889 E(IMPR)=12.214 E(VDW )=27.957 E(ELEC)=29.860 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=3.720 | | 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)=-5660.701 E(kin)=5107.226 temperature=351.463 | | Etotal =-10767.927 grad(E)=28.853 E(BOND)=1728.475 E(ANGL)=1462.681 | | E(DIHE)=2279.376 E(IMPR)=340.138 E(VDW )=471.280 E(ELEC)=-17084.668 | | E(HARM)=0.000 E(CDIH)=8.976 E(NCS )=0.000 E(NOE )=25.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.062 E(kin)=44.263 temperature=3.046 | | Etotal =150.102 grad(E)=0.354 E(BOND)=34.942 E(ANGL)=37.687 | | E(DIHE)=8.362 E(IMPR)=26.191 E(VDW )=40.734 E(ELEC)=120.451 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=4.630 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : -0.00133 -0.01527 -0.03402 ang. mom. [amu A/ps] : 67960.16663-190077.64061 78121.28776 kin. ener. [Kcal/mol] : 0.40557 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-6040.172 E(kin)=4734.843 temperature=325.837 | | Etotal =-10775.015 grad(E)=28.830 E(BOND)=1716.999 E(ANGL)=1448.819 | | E(DIHE)=2279.550 E(IMPR)=459.686 E(VDW )=514.524 E(ELEC)=-17239.274 | | E(HARM)=0.000 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=34.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6435.034 E(kin)=4766.127 temperature=327.990 | | Etotal =-11201.160 grad(E)=28.162 E(BOND)=1674.654 E(ANGL)=1367.415 | | E(DIHE)=2276.813 E(IMPR)=314.935 E(VDW )=537.706 E(ELEC)=-17406.279 | | E(HARM)=0.000 E(CDIH)=11.913 E(NCS )=0.000 E(NOE )=21.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6287.961 E(kin)=4771.671 temperature=328.371 | | Etotal =-11059.632 grad(E)=28.428 E(BOND)=1705.363 E(ANGL)=1385.851 | | E(DIHE)=2283.873 E(IMPR)=340.857 E(VDW )=511.775 E(ELEC)=-17325.653 | | E(HARM)=0.000 E(CDIH)=10.514 E(NCS )=0.000 E(NOE )=27.789 | | 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 50 steps ----------------------- | E(kin)+E(total)=136.732 E(kin)=40.278 temperature=2.772 | | Etotal =121.280 grad(E)=0.238 E(BOND)=28.938 E(ANGL)=36.169 | | E(DIHE)=4.124 E(IMPR)=35.216 E(VDW )=14.390 E(ELEC)=57.987 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=2.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6581.382 E(kin)=4768.322 temperature=328.141 | | Etotal =-11349.704 grad(E)=28.216 E(BOND)=1701.064 E(ANGL)=1351.485 | | E(DIHE)=2273.594 E(IMPR)=306.447 E(VDW )=591.286 E(ELEC)=-17607.302 | | E(HARM)=0.000 E(CDIH)=7.631 E(NCS )=0.000 E(NOE )=26.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6507.860 E(kin)=4741.487 temperature=326.294 | | Etotal =-11249.347 grad(E)=28.128 E(BOND)=1682.870 E(ANGL)=1355.871 | | E(DIHE)=2276.243 E(IMPR)=323.644 E(VDW )=543.886 E(ELEC)=-17464.244 | | E(HARM)=0.000 E(CDIH)=10.578 E(NCS )=0.000 E(NOE )=21.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.149 E(kin)=30.712 temperature=2.114 | | Etotal =48.090 grad(E)=0.159 E(BOND)=30.467 E(ANGL)=29.654 | | E(DIHE)=6.842 E(IMPR)=15.635 E(VDW )=13.320 E(ELEC)=61.183 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=2.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6397.911 E(kin)=4756.579 temperature=327.333 | | Etotal =-11154.490 grad(E)=28.278 E(BOND)=1694.116 E(ANGL)=1370.861 | | E(DIHE)=2280.058 E(IMPR)=332.251 E(VDW )=527.831 E(ELEC)=-17394.949 | | E(HARM)=0.000 E(CDIH)=10.546 E(NCS )=0.000 E(NOE )=24.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.508 E(kin)=38.866 temperature=2.675 | | Etotal =132.321 grad(E)=0.252 E(BOND)=31.769 E(ANGL)=36.311 | | E(DIHE)=6.816 E(IMPR)=28.572 E(VDW )=21.214 E(ELEC)=91.404 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=4.058 | | 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 600012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6713.831 E(kin)=4758.913 temperature=327.493 | | Etotal =-11472.745 grad(E)=27.638 E(BOND)=1646.443 E(ANGL)=1291.842 | | E(DIHE)=2277.765 E(IMPR)=287.269 E(VDW )=639.163 E(ELEC)=-17650.245 | | E(HARM)=0.000 E(CDIH)=14.222 E(NCS )=0.000 E(NOE )=20.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6679.983 E(kin)=4737.940 temperature=326.050 | | Etotal =-11417.922 grad(E)=27.910 E(BOND)=1670.961 E(ANGL)=1335.664 | | E(DIHE)=2282.404 E(IMPR)=300.530 E(VDW )=601.860 E(ELEC)=-17646.718 | | E(HARM)=0.000 E(CDIH)=10.388 E(NCS )=0.000 E(NOE )=26.988 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.809 E(kin)=35.590 temperature=2.449 | | Etotal =39.731 grad(E)=0.264 E(BOND)=39.054 E(ANGL)=28.033 | | E(DIHE)=5.617 E(IMPR)=12.460 E(VDW )=37.394 E(ELEC)=36.662 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=3.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6491.935 E(kin)=4750.366 temperature=326.905 | | Etotal =-11242.301 grad(E)=28.155 E(BOND)=1686.398 E(ANGL)=1359.128 | | E(DIHE)=2280.840 E(IMPR)=321.677 E(VDW )=552.507 E(ELEC)=-17478.872 | | E(HARM)=0.000 E(CDIH)=10.493 E(NCS )=0.000 E(NOE )=25.527 | | 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 150 steps ----------------------- | E(kin)+E(total)=181.074 E(kin)=38.813 temperature=2.671 | | Etotal =166.193 grad(E)=0.309 E(BOND)=36.061 E(ANGL)=37.633 | | E(DIHE)=6.536 E(IMPR)=28.628 E(VDW )=44.542 E(ELEC)=141.789 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=3.911 | | 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 602315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6726.610 E(kin)=4715.332 temperature=324.494 | | Etotal =-11441.942 grad(E)=27.887 E(BOND)=1728.916 E(ANGL)=1323.415 | | E(DIHE)=2281.394 E(IMPR)=283.439 E(VDW )=631.505 E(ELEC)=-17728.052 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=29.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6688.697 E(kin)=4723.387 temperature=325.048 | | Etotal =-11412.085 grad(E)=27.919 E(BOND)=1674.638 E(ANGL)=1324.373 | | E(DIHE)=2281.032 E(IMPR)=305.368 E(VDW )=664.194 E(ELEC)=-17695.266 | | E(HARM)=0.000 E(CDIH)=9.265 E(NCS )=0.000 E(NOE )=24.310 | | 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)=21.719 E(kin)=36.411 temperature=2.506 | | Etotal =39.289 grad(E)=0.173 E(BOND)=30.549 E(ANGL)=21.389 | | E(DIHE)=7.965 E(IMPR)=11.309 E(VDW )=29.171 E(ELEC)=49.149 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=5.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6541.125 E(kin)=4743.621 temperature=326.441 | | Etotal =-11284.747 grad(E)=28.096 E(BOND)=1683.458 E(ANGL)=1350.440 | | E(DIHE)=2280.888 E(IMPR)=317.600 E(VDW )=580.429 E(ELEC)=-17532.970 | | E(HARM)=0.000 E(CDIH)=10.186 E(NCS )=0.000 E(NOE )=25.223 | | 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 200 steps ----------------------- | E(kin)+E(total)=178.796 E(kin)=39.972 temperature=2.751 | | Etotal =162.807 grad(E)=0.299 E(BOND)=35.136 E(ANGL)=37.457 | | E(DIHE)=6.921 E(IMPR)=26.392 E(VDW )=63.558 E(ELEC)=156.403 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=4.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : 0.00013 -0.00694 -0.00474 ang. mom. [amu A/ps] : 82160.87823-316591.92785-106386.22098 kin. ener. [Kcal/mol] : 0.02057 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-6957.883 E(kin)=4361.813 temperature=300.166 | | Etotal =-11319.696 grad(E)=28.018 E(BOND)=1698.621 E(ANGL)=1365.146 | | E(DIHE)=2281.394 E(IMPR)=394.250 E(VDW )=631.505 E(ELEC)=-17728.052 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=29.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7408.982 E(kin)=4343.243 temperature=298.888 | | Etotal =-11752.225 grad(E)=26.895 E(BOND)=1611.910 E(ANGL)=1227.537 | | E(DIHE)=2289.401 E(IMPR)=276.596 E(VDW )=640.990 E(ELEC)=-17839.854 | | E(HARM)=0.000 E(CDIH)=11.195 E(NCS )=0.000 E(NOE )=30.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7254.203 E(kin)=4413.497 temperature=303.723 | | Etotal =-11667.700 grad(E)=27.121 E(BOND)=1598.337 E(ANGL)=1267.049 | | E(DIHE)=2284.007 E(IMPR)=304.606 E(VDW )=631.609 E(ELEC)=-17788.770 | | E(HARM)=0.000 E(CDIH)=8.662 E(NCS )=0.000 E(NOE )=26.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.287 E(kin)=47.443 temperature=3.265 | | Etotal =115.081 grad(E)=0.288 E(BOND)=33.315 E(ANGL)=34.256 | | E(DIHE)=8.274 E(IMPR)=25.748 E(VDW )=15.647 E(ELEC)=39.045 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=3.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7409.666 E(kin)=4324.802 temperature=297.619 | | Etotal =-11734.468 grad(E)=27.247 E(BOND)=1638.655 E(ANGL)=1267.570 | | E(DIHE)=2271.667 E(IMPR)=296.937 E(VDW )=731.757 E(ELEC)=-17972.929 | | E(HARM)=0.000 E(CDIH)=12.939 E(NCS )=0.000 E(NOE )=18.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7390.835 E(kin)=4359.794 temperature=300.027 | | Etotal =-11750.630 grad(E)=26.887 E(BOND)=1593.123 E(ANGL)=1240.599 | | E(DIHE)=2288.150 E(IMPR)=297.616 E(VDW )=683.556 E(ELEC)=-17890.595 | | E(HARM)=0.000 E(CDIH)=9.380 E(NCS )=0.000 E(NOE )=27.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.754 E(kin)=25.952 temperature=1.786 | | Etotal =29.364 grad(E)=0.187 E(BOND)=32.452 E(ANGL)=23.795 | | E(DIHE)=9.595 E(IMPR)=6.833 E(VDW )=27.963 E(ELEC)=53.767 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=5.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7322.519 E(kin)=4386.646 temperature=301.875 | | Etotal =-11709.165 grad(E)=27.004 E(BOND)=1595.730 E(ANGL)=1253.824 | | E(DIHE)=2286.079 E(IMPR)=301.111 E(VDW )=657.582 E(ELEC)=-17839.683 | | E(HARM)=0.000 E(CDIH)=9.021 E(NCS )=0.000 E(NOE )=27.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.608 E(kin)=46.725 temperature=3.215 | | Etotal =93.660 grad(E)=0.270 E(BOND)=32.990 E(ANGL)=32.322 | | E(DIHE)=9.195 E(IMPR)=19.159 E(VDW )=34.468 E(ELEC)=69.280 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=4.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7537.762 E(kin)=4351.596 temperature=299.463 | | Etotal =-11889.358 grad(E)=26.671 E(BOND)=1596.057 E(ANGL)=1251.321 | | E(DIHE)=2275.794 E(IMPR)=294.458 E(VDW )=665.818 E(ELEC)=-18005.136 | | E(HARM)=0.000 E(CDIH)=10.630 E(NCS )=0.000 E(NOE )=21.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7472.785 E(kin)=4375.503 temperature=301.108 | | Etotal =-11848.288 grad(E)=26.698 E(BOND)=1580.692 E(ANGL)=1249.432 | | E(DIHE)=2275.168 E(IMPR)=284.005 E(VDW )=692.073 E(ELEC)=-17964.321 | | E(HARM)=0.000 E(CDIH)=8.490 E(NCS )=0.000 E(NOE )=26.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.051 E(kin)=26.744 temperature=1.840 | | Etotal =55.019 grad(E)=0.211 E(BOND)=31.460 E(ANGL)=22.208 | | E(DIHE)=5.961 E(IMPR)=10.854 E(VDW )=18.649 E(ELEC)=45.815 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=4.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7372.608 E(kin)=4382.931 temperature=301.619 | | Etotal =-11755.539 grad(E)=26.902 E(BOND)=1590.717 E(ANGL)=1252.360 | | E(DIHE)=2282.442 E(IMPR)=295.409 E(VDW )=669.079 E(ELEC)=-17881.229 | | E(HARM)=0.000 E(CDIH)=8.844 E(NCS )=0.000 E(NOE )=26.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.346 E(kin)=41.491 temperature=2.855 | | Etotal =105.633 grad(E)=0.290 E(BOND)=33.252 E(ANGL)=29.414 | | E(DIHE)=9.730 E(IMPR)=18.682 E(VDW )=34.239 E(ELEC)=85.742 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=4.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7590.427 E(kin)=4341.171 temperature=298.746 | | Etotal =-11931.599 grad(E)=26.737 E(BOND)=1634.905 E(ANGL)=1235.695 | | E(DIHE)=2280.794 E(IMPR)=301.605 E(VDW )=716.829 E(ELEC)=-18138.725 | | E(HARM)=0.000 E(CDIH)=8.060 E(NCS )=0.000 E(NOE )=29.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7589.989 E(kin)=4365.827 temperature=300.442 | | Etotal =-11955.817 grad(E)=26.542 E(BOND)=1564.962 E(ANGL)=1225.972 | | E(DIHE)=2272.720 E(IMPR)=295.444 E(VDW )=670.058 E(ELEC)=-18019.143 | | E(HARM)=0.000 E(CDIH)=7.872 E(NCS )=0.000 E(NOE )=26.298 | | 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)=24.319 E(kin)=22.756 temperature=1.566 | | Etotal =26.207 grad(E)=0.157 E(BOND)=32.892 E(ANGL)=21.910 | | E(DIHE)=5.760 E(IMPR)=9.370 E(VDW )=40.913 E(ELEC)=57.189 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=3.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7426.953 E(kin)=4378.655 temperature=301.325 | | Etotal =-11805.609 grad(E)=26.812 E(BOND)=1584.278 E(ANGL)=1245.763 | | E(DIHE)=2280.011 E(IMPR)=295.418 E(VDW )=669.324 E(ELEC)=-17915.707 | | E(HARM)=0.000 E(CDIH)=8.601 E(NCS )=0.000 E(NOE )=26.704 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.194 E(kin)=38.411 temperature=2.643 | | Etotal =126.733 grad(E)=0.306 E(BOND)=34.988 E(ANGL)=29.991 | | E(DIHE)=9.850 E(IMPR)=16.843 E(VDW )=36.026 E(ELEC)=99.487 | | E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=4.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : 0.02916 0.03439 0.04736 ang. mom. [amu A/ps] : 256455.70183 7335.80698 87069.85954 kin. ener. [Kcal/mol] : 1.24558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-7889.425 E(kin)=3927.499 temperature=270.278 | | Etotal =-11816.924 grad(E)=27.068 E(BOND)=1606.343 E(ANGL)=1278.269 | | E(DIHE)=2280.794 E(IMPR)=402.267 E(VDW )=716.829 E(ELEC)=-18138.725 | | E(HARM)=0.000 E(CDIH)=8.060 E(NCS )=0.000 E(NOE )=29.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8263.941 E(kin)=4058.395 temperature=279.286 | | Etotal =-12322.336 grad(E)=25.957 E(BOND)=1500.345 E(ANGL)=1181.927 | | E(DIHE)=2273.851 E(IMPR)=274.619 E(VDW )=740.562 E(ELEC)=-18324.455 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=24.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8089.672 E(kin)=4044.440 temperature=278.325 | | Etotal =-12134.112 grad(E)=26.359 E(BOND)=1511.949 E(ANGL)=1176.620 | | E(DIHE)=2272.865 E(IMPR)=312.652 E(VDW )=748.163 E(ELEC)=-18193.557 | | E(HARM)=0.000 E(CDIH)=10.410 E(NCS )=0.000 E(NOE )=26.787 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.346 E(kin)=28.938 temperature=1.991 | | Etotal =116.309 grad(E)=0.257 E(BOND)=33.190 E(ANGL)=32.598 | | E(DIHE)=7.037 E(IMPR)=26.554 E(VDW )=22.373 E(ELEC)=75.529 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=1.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8278.273 E(kin)=3983.946 temperature=274.162 | | Etotal =-12262.219 grad(E)=25.931 E(BOND)=1504.334 E(ANGL)=1141.702 | | E(DIHE)=2272.593 E(IMPR)=292.026 E(VDW )=713.480 E(ELEC)=-18226.194 | | E(HARM)=0.000 E(CDIH)=10.045 E(NCS )=0.000 E(NOE )=29.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8294.497 E(kin)=3995.645 temperature=274.968 | | Etotal =-12290.142 grad(E)=26.017 E(BOND)=1490.955 E(ANGL)=1157.258 | | E(DIHE)=2276.043 E(IMPR)=281.707 E(VDW )=736.414 E(ELEC)=-18268.593 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=28.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.039 E(kin)=32.247 temperature=2.219 | | Etotal =34.870 grad(E)=0.161 E(BOND)=27.405 E(ANGL)=18.799 | | E(DIHE)=4.461 E(IMPR)=9.459 E(VDW )=31.136 E(ELEC)=54.730 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=3.531 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8192.084 E(kin)=4020.042 temperature=276.646 | | Etotal =-12212.127 grad(E)=26.188 E(BOND)=1501.452 E(ANGL)=1166.939 | | E(DIHE)=2274.454 E(IMPR)=297.179 E(VDW )=742.289 E(ELEC)=-18231.075 | | E(HARM)=0.000 E(CDIH)=8.839 E(NCS )=0.000 E(NOE )=27.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.905 E(kin)=39.165 temperature=2.695 | | Etotal =116.009 grad(E)=0.274 E(BOND)=32.194 E(ANGL)=28.315 | | E(DIHE)=6.102 E(IMPR)=25.233 E(VDW )=27.740 E(ELEC)=75.879 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=3.037 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8329.579 E(kin)=4052.171 temperature=278.857 | | Etotal =-12381.749 grad(E)=25.992 E(BOND)=1489.231 E(ANGL)=1133.150 | | E(DIHE)=2277.170 E(IMPR)=271.346 E(VDW )=728.222 E(ELEC)=-18318.755 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=32.160 | | 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)=-8301.268 E(kin)=4004.571 temperature=275.582 | | Etotal =-12305.838 grad(E)=26.009 E(BOND)=1486.694 E(ANGL)=1145.510 | | E(DIHE)=2275.057 E(IMPR)=285.711 E(VDW )=729.830 E(ELEC)=-18266.564 | | E(HARM)=0.000 E(CDIH)=8.881 E(NCS )=0.000 E(NOE )=29.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.460 E(kin)=25.009 temperature=1.721 | | Etotal =28.761 grad(E)=0.180 E(BOND)=31.011 E(ANGL)=16.429 | | E(DIHE)=9.544 E(IMPR)=15.744 E(VDW )=8.673 E(ELEC)=42.476 | | E(HARM)=0.000 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=4.175 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8228.479 E(kin)=4014.885 temperature=276.292 | | Etotal =-12243.364 grad(E)=26.128 E(BOND)=1496.533 E(ANGL)=1159.796 | | E(DIHE)=2274.655 E(IMPR)=293.357 E(VDW )=738.136 E(ELEC)=-18242.905 | | E(HARM)=0.000 E(CDIH)=8.853 E(NCS )=0.000 E(NOE )=28.211 | | 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 150 steps ----------------------- | E(kin)+E(total)=121.130 E(kin)=35.837 temperature=2.466 | | Etotal =105.827 grad(E)=0.261 E(BOND)=32.557 E(ANGL)=26.954 | | E(DIHE)=7.434 E(IMPR)=23.159 E(VDW )=23.929 E(ELEC)=68.700 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=3.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8486.919 E(kin)=3987.658 temperature=274.418 | | Etotal =-12474.577 grad(E)=25.843 E(BOND)=1473.466 E(ANGL)=1163.973 | | E(DIHE)=2272.939 E(IMPR)=275.798 E(VDW )=761.540 E(ELEC)=-18461.784 | | E(HARM)=0.000 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=33.168 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8404.199 E(kin)=4014.088 temperature=276.237 | | Etotal =-12418.287 grad(E)=25.855 E(BOND)=1478.254 E(ANGL)=1148.475 | | E(DIHE)=2283.126 E(IMPR)=287.084 E(VDW )=742.446 E(ELEC)=-18390.992 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=26.722 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.006 E(kin)=25.304 temperature=1.741 | | Etotal =50.543 grad(E)=0.248 E(BOND)=24.580 E(ANGL)=21.404 | | E(DIHE)=7.889 E(IMPR)=11.768 E(VDW )=16.504 E(ELEC)=48.504 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=4.226 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8272.409 E(kin)=4014.686 temperature=276.278 | | Etotal =-12287.095 grad(E)=26.060 E(BOND)=1491.963 E(ANGL)=1156.966 | | E(DIHE)=2276.773 E(IMPR)=291.788 E(VDW )=739.213 E(ELEC)=-18279.927 | | E(HARM)=0.000 E(CDIH)=8.289 E(NCS )=0.000 E(NOE )=27.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.204 E(kin)=33.517 temperature=2.307 | | Etotal =121.554 grad(E)=0.283 E(BOND)=31.759 E(ANGL)=26.143 | | E(DIHE)=8.394 E(IMPR)=21.077 E(VDW )=22.383 E(ELEC)=90.773 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=3.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : -0.00757 -0.03102 0.03740 ang. mom. [amu A/ps] : 64186.01251 76019.64161-105368.37436 kin. ener. [Kcal/mol] : 0.70442 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-8744.734 E(kin)=3632.659 temperature=249.988 | | Etotal =-12377.394 grad(E)=26.358 E(BOND)=1448.964 E(ANGL)=1204.903 | | E(DIHE)=2272.939 E(IMPR)=356.553 E(VDW )=761.540 E(ELEC)=-18461.784 | | E(HARM)=0.000 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=33.168 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9089.350 E(kin)=3650.432 temperature=251.211 | | Etotal =-12739.782 grad(E)=25.353 E(BOND)=1408.332 E(ANGL)=1086.278 | | E(DIHE)=2286.682 E(IMPR)=267.458 E(VDW )=732.400 E(ELEC)=-18557.505 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=32.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8951.307 E(kin)=3675.376 temperature=252.928 | | Etotal =-12626.683 grad(E)=25.335 E(BOND)=1430.443 E(ANGL)=1117.554 | | E(DIHE)=2289.622 E(IMPR)=289.801 E(VDW )=713.242 E(ELEC)=-18504.287 | | E(HARM)=0.000 E(CDIH)=7.293 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 50 steps ----------------------- | E(kin)+E(total)=106.067 E(kin)=25.029 temperature=1.722 | | Etotal =95.426 grad(E)=0.252 E(BOND)=26.786 E(ANGL)=25.775 | | E(DIHE)=6.177 E(IMPR)=20.701 E(VDW )=14.651 E(ELEC)=51.415 | | E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=3.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9183.780 E(kin)=3651.103 temperature=251.257 | | Etotal =-12834.882 grad(E)=24.816 E(BOND)=1417.841 E(ANGL)=1028.970 | | E(DIHE)=2296.432 E(IMPR)=273.559 E(VDW )=839.621 E(ELEC)=-18732.998 | | E(HARM)=0.000 E(CDIH)=12.104 E(NCS )=0.000 E(NOE )=29.590 | | 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)=-9150.330 E(kin)=3643.507 temperature=250.734 | | Etotal =-12793.837 grad(E)=25.061 E(BOND)=1417.070 E(ANGL)=1067.254 | | E(DIHE)=2287.675 E(IMPR)=267.528 E(VDW )=801.179 E(ELEC)=-18675.092 | | E(HARM)=0.000 E(CDIH)=9.797 E(NCS )=0.000 E(NOE )=30.752 | | 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)=22.948 E(kin)=28.573 temperature=1.966 | | Etotal =32.177 grad(E)=0.235 E(BOND)=24.852 E(ANGL)=25.906 | | E(DIHE)=6.409 E(IMPR)=10.623 E(VDW )=42.413 E(ELEC)=65.659 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=2.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9050.819 E(kin)=3659.441 temperature=251.831 | | Etotal =-12710.260 grad(E)=25.198 E(BOND)=1423.757 E(ANGL)=1092.404 | | E(DIHE)=2288.649 E(IMPR)=278.664 E(VDW )=757.210 E(ELEC)=-18589.689 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=30.201 | | 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 100 steps ----------------------- | E(kin)+E(total)=125.662 E(kin)=31.231 temperature=2.149 | | Etotal =109.799 grad(E)=0.279 E(BOND)=26.688 E(ANGL)=36.059 | | E(DIHE)=6.369 E(IMPR)=19.867 E(VDW )=54.221 E(ELEC)=103.783 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=3.107 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9352.417 E(kin)=3636.459 temperature=250.249 | | Etotal =-12988.876 grad(E)=24.405 E(BOND)=1417.597 E(ANGL)=1063.329 | | E(DIHE)=2282.432 E(IMPR)=268.305 E(VDW )=979.848 E(ELEC)=-19032.306 | | E(HARM)=0.000 E(CDIH)=7.939 E(NCS )=0.000 E(NOE )=23.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9275.859 E(kin)=3652.757 temperature=251.371 | | Etotal =-12928.616 grad(E)=24.800 E(BOND)=1406.528 E(ANGL)=1063.973 | | E(DIHE)=2285.370 E(IMPR)=260.449 E(VDW )=877.143 E(ELEC)=-18853.369 | | E(HARM)=0.000 E(CDIH)=7.423 E(NCS )=0.000 E(NOE )=23.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.303 E(kin)=21.489 temperature=1.479 | | Etotal =54.254 grad(E)=0.253 E(BOND)=21.338 E(ANGL)=17.793 | | E(DIHE)=5.932 E(IMPR)=9.271 E(VDW )=52.334 E(ELEC)=96.271 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=3.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9125.832 E(kin)=3657.213 temperature=251.678 | | Etotal =-12783.045 grad(E)=25.065 E(BOND)=1418.014 E(ANGL)=1082.927 | | E(DIHE)=2287.556 E(IMPR)=272.593 E(VDW )=797.188 E(ELEC)=-18677.583 | | E(HARM)=0.000 E(CDIH)=8.171 E(NCS )=0.000 E(NOE )=28.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.878 E(kin)=28.532 temperature=1.964 | | Etotal =140.049 grad(E)=0.329 E(BOND)=26.317 E(ANGL)=33.941 | | E(DIHE)=6.416 E(IMPR)=19.119 E(VDW )=77.906 E(ELEC)=160.376 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=4.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9373.190 E(kin)=3645.368 temperature=250.863 | | Etotal =-13018.558 grad(E)=24.258 E(BOND)=1393.013 E(ANGL)=1077.489 | | E(DIHE)=2304.942 E(IMPR)=244.882 E(VDW )=950.457 E(ELEC)=-19028.375 | | E(HARM)=0.000 E(CDIH)=6.691 E(NCS )=0.000 E(NOE )=32.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9371.495 E(kin)=3635.250 temperature=250.166 | | Etotal =-13006.745 grad(E)=24.649 E(BOND)=1402.094 E(ANGL)=1053.228 | | E(DIHE)=2293.958 E(IMPR)=253.461 E(VDW )=983.384 E(ELEC)=-19024.270 | | E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=23.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.598 E(kin)=32.706 temperature=2.251 | | Etotal =34.558 grad(E)=0.389 E(BOND)=27.569 E(ANGL)=27.370 | | E(DIHE)=9.944 E(IMPR)=10.347 E(VDW )=16.283 E(ELEC)=26.778 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=3.214 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9187.248 E(kin)=3651.722 temperature=251.300 | | Etotal =-12838.970 grad(E)=24.961 E(BOND)=1414.034 E(ANGL)=1075.502 | | E(DIHE)=2289.156 E(IMPR)=267.810 E(VDW )=843.737 E(ELEC)=-18764.255 | | E(HARM)=0.000 E(CDIH)=8.022 E(NCS )=0.000 E(NOE )=27.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.627 E(kin)=31.120 temperature=2.142 | | Etotal =156.179 grad(E)=0.390 E(BOND)=27.513 E(ANGL)=34.881 | | E(DIHE)=7.955 E(IMPR)=19.223 E(VDW )=105.446 E(ELEC)=204.953 | | E(HARM)=0.000 E(CDIH)=2.499 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : -0.01257 -0.00610 -0.00814 ang. mom. [amu A/ps] : 107023.01012 -58814.77968 183534.86681 kin. ener. [Kcal/mol] : 0.07621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-9640.412 E(kin)=3280.871 temperature=225.779 | | Etotal =-12921.283 grad(E)=24.952 E(BOND)=1371.582 E(ANGL)=1116.219 | | E(DIHE)=2304.942 E(IMPR)=324.858 E(VDW )=950.457 E(ELEC)=-19028.375 | | E(HARM)=0.000 E(CDIH)=6.691 E(NCS )=0.000 E(NOE )=32.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10094.491 E(kin)=3264.093 temperature=224.624 | | Etotal =-13358.584 grad(E)=23.747 E(BOND)=1364.389 E(ANGL)=984.781 | | E(DIHE)=2296.308 E(IMPR)=266.052 E(VDW )=931.750 E(ELEC)=-19230.190 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=23.459 | | 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)=-9920.674 E(kin)=3324.168 temperature=228.759 | | Etotal =-13244.842 grad(E)=24.089 E(BOND)=1329.405 E(ANGL)=1014.052 | | E(DIHE)=2296.268 E(IMPR)=262.835 E(VDW )=897.067 E(ELEC)=-19078.807 | | E(HARM)=0.000 E(CDIH)=8.258 E(NCS )=0.000 E(NOE )=26.079 | | 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)=137.972 E(kin)=33.385 temperature=2.297 | | Etotal =115.471 grad(E)=0.338 E(BOND)=38.418 E(ANGL)=30.441 | | E(DIHE)=5.474 E(IMPR)=12.458 E(VDW )=25.671 E(ELEC)=74.196 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=3.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10156.106 E(kin)=3268.969 temperature=224.960 | | Etotal =-13425.075 grad(E)=23.501 E(BOND)=1347.788 E(ANGL)=952.430 | | E(DIHE)=2292.775 E(IMPR)=258.781 E(VDW )=953.923 E(ELEC)=-19270.280 | | E(HARM)=0.000 E(CDIH)=12.488 E(NCS )=0.000 E(NOE )=27.019 | | 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)=-10118.921 E(kin)=3276.998 temperature=225.513 | | Etotal =-13395.919 grad(E)=23.738 E(BOND)=1312.433 E(ANGL)=992.767 | | E(DIHE)=2296.680 E(IMPR)=251.233 E(VDW )=911.107 E(ELEC)=-19193.704 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=26.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.958 E(kin)=21.948 temperature=1.510 | | Etotal =29.554 grad(E)=0.265 E(BOND)=26.239 E(ANGL)=18.401 | | E(DIHE)=4.992 E(IMPR)=9.714 E(VDW )=26.312 E(ELEC)=40.375 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=5.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10019.798 E(kin)=3300.583 temperature=227.136 | | Etotal =-13320.381 grad(E)=23.914 E(BOND)=1320.919 E(ANGL)=1003.410 | | E(DIHE)=2296.474 E(IMPR)=257.034 E(VDW )=904.087 E(ELEC)=-19136.255 | | E(HARM)=0.000 E(CDIH)=7.563 E(NCS )=0.000 E(NOE )=26.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.726 E(kin)=36.802 temperature=2.533 | | Etotal =113.180 grad(E)=0.350 E(BOND)=33.974 E(ANGL)=27.311 | | E(DIHE)=5.243 E(IMPR)=12.587 E(VDW )=26.925 E(ELEC)=82.873 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=4.764 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10221.451 E(kin)=3264.394 temperature=224.645 | | Etotal =-13485.845 grad(E)=23.370 E(BOND)=1315.119 E(ANGL)=970.085 | | E(DIHE)=2288.346 E(IMPR)=246.220 E(VDW )=942.965 E(ELEC)=-19281.919 | | E(HARM)=0.000 E(CDIH)=11.800 E(NCS )=0.000 E(NOE )=21.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10189.347 E(kin)=3277.419 temperature=225.542 | | Etotal =-13466.767 grad(E)=23.595 E(BOND)=1305.443 E(ANGL)=979.512 | | E(DIHE)=2291.471 E(IMPR)=244.669 E(VDW )=950.314 E(ELEC)=-19274.654 | | E(HARM)=0.000 E(CDIH)=9.065 E(NCS )=0.000 E(NOE )=27.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.300 E(kin)=24.337 temperature=1.675 | | Etotal =34.275 grad(E)=0.297 E(BOND)=29.502 E(ANGL)=21.438 | | E(DIHE)=6.069 E(IMPR)=8.728 E(VDW )=16.082 E(ELEC)=24.224 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=5.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10076.314 E(kin)=3292.862 temperature=226.604 | | Etotal =-13369.176 grad(E)=23.807 E(BOND)=1315.760 E(ANGL)=995.444 | | E(DIHE)=2294.807 E(IMPR)=252.913 E(VDW )=919.496 E(ELEC)=-19182.388 | | E(HARM)=0.000 E(CDIH)=8.064 E(NCS )=0.000 E(NOE )=26.729 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.123 E(kin)=34.923 temperature=2.403 | | Etotal =117.018 grad(E)=0.366 E(BOND)=33.359 E(ANGL)=27.881 | | E(DIHE)=6.014 E(IMPR)=12.845 E(VDW )=32.317 E(ELEC)=95.030 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=5.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10254.089 E(kin)=3258.130 temperature=224.214 | | Etotal =-13512.218 grad(E)=23.855 E(BOND)=1348.062 E(ANGL)=978.449 | | E(DIHE)=2290.011 E(IMPR)=261.783 E(VDW )=968.141 E(ELEC)=-19406.714 | | E(HARM)=0.000 E(CDIH)=7.379 E(NCS )=0.000 E(NOE )=40.671 | | 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)=-10199.333 E(kin)=3274.645 temperature=225.351 | | Etotal =-13473.978 grad(E)=23.572 E(BOND)=1311.176 E(ANGL)=985.096 | | E(DIHE)=2294.051 E(IMPR)=255.183 E(VDW )=952.138 E(ELEC)=-19308.769 | | E(HARM)=0.000 E(CDIH)=7.664 E(NCS )=0.000 E(NOE )=29.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.636 E(kin)=27.931 temperature=1.922 | | Etotal =42.953 grad(E)=0.240 E(BOND)=26.096 E(ANGL)=23.279 | | E(DIHE)=6.080 E(IMPR)=10.606 E(VDW )=8.953 E(ELEC)=42.143 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=6.057 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10107.069 E(kin)=3288.308 temperature=226.291 | | Etotal =-13395.377 grad(E)=23.749 E(BOND)=1314.614 E(ANGL)=992.857 | | E(DIHE)=2294.618 E(IMPR)=253.480 E(VDW )=927.657 E(ELEC)=-19213.983 | | E(HARM)=0.000 E(CDIH)=7.964 E(NCS )=0.000 E(NOE )=27.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.298 E(kin)=34.234 temperature=2.356 | | Etotal =113.096 grad(E)=0.354 E(BOND)=31.762 E(ANGL)=27.177 | | E(DIHE)=6.039 E(IMPR)=12.362 E(VDW )=31.672 E(ELEC)=101.053 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=5.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : 0.00991 0.00025 0.00818 ang. mom. [amu A/ps] : -73804.99848-157048.39781 86412.93320 kin. ener. [Kcal/mol] : 0.04812 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-10595.473 E(kin)=2882.908 temperature=198.393 | | Etotal =-13478.381 grad(E)=24.031 E(BOND)=1327.189 E(ANGL)=1014.862 | | E(DIHE)=2290.011 E(IMPR)=280.080 E(VDW )=968.141 E(ELEC)=-19406.714 | | E(HARM)=0.000 E(CDIH)=7.379 E(NCS )=0.000 E(NOE )=40.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10919.879 E(kin)=2899.858 temperature=199.559 | | Etotal =-13819.737 grad(E)=23.099 E(BOND)=1330.434 E(ANGL)=893.111 | | E(DIHE)=2290.313 E(IMPR)=222.510 E(VDW )=966.919 E(ELEC)=-19556.374 | | E(HARM)=0.000 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=26.765 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10790.611 E(kin)=2946.054 temperature=202.738 | | Etotal =-13736.665 grad(E)=23.236 E(BOND)=1284.634 E(ANGL)=922.847 | | E(DIHE)=2289.850 E(IMPR)=245.582 E(VDW )=967.361 E(ELEC)=-19485.722 | | E(HARM)=0.000 E(CDIH)=7.730 E(NCS )=0.000 E(NOE )=31.053 | | 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 50 steps ----------------------- | E(kin)+E(total)=104.086 E(kin)=27.607 temperature=1.900 | | Etotal =91.629 grad(E)=0.240 E(BOND)=28.849 E(ANGL)=28.030 | | E(DIHE)=4.845 E(IMPR)=11.180 E(VDW )=19.366 E(ELEC)=49.699 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=5.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11023.996 E(kin)=2892.766 temperature=199.071 | | Etotal =-13916.762 grad(E)=22.946 E(BOND)=1301.393 E(ANGL)=887.824 | | E(DIHE)=2291.269 E(IMPR)=216.118 E(VDW )=1123.251 E(ELEC)=-19771.353 | | E(HARM)=0.000 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=27.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10978.713 E(kin)=2918.441 temperature=200.838 | | Etotal =-13897.154 grad(E)=22.899 E(BOND)=1273.220 E(ANGL)=892.667 | | E(DIHE)=2292.605 E(IMPR)=222.614 E(VDW )=1071.055 E(ELEC)=-19681.990 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=24.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.165 E(kin)=13.929 temperature=0.959 | | Etotal =32.300 grad(E)=0.146 E(BOND)=30.372 E(ANGL)=12.184 | | E(DIHE)=3.748 E(IMPR)=8.406 E(VDW )=41.089 E(ELEC)=66.811 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=2.849 | | 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)=-10884.662 E(kin)=2932.247 temperature=201.788 | | Etotal =-13816.909 grad(E)=23.068 E(BOND)=1278.927 E(ANGL)=907.757 | | E(DIHE)=2291.228 E(IMPR)=234.098 E(VDW )=1019.208 E(ELEC)=-19583.856 | | E(HARM)=0.000 E(CDIH)=8.039 E(NCS )=0.000 E(NOE )=27.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.707 E(kin)=25.860 temperature=1.780 | | Etotal =105.635 grad(E)=0.261 E(BOND)=30.165 E(ANGL)=26.358 | | E(DIHE)=4.545 E(IMPR)=15.156 E(VDW )=60.990 E(ELEC)=114.442 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=5.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11100.584 E(kin)=2912.140 temperature=200.404 | | Etotal =-14012.723 grad(E)=22.699 E(BOND)=1276.566 E(ANGL)=895.743 | | E(DIHE)=2280.854 E(IMPR)=223.034 E(VDW )=1010.302 E(ELEC)=-19732.192 | | E(HARM)=0.000 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=26.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11062.737 E(kin)=2916.271 temperature=200.688 | | Etotal =-13979.008 grad(E)=22.734 E(BOND)=1265.048 E(ANGL)=891.390 | | E(DIHE)=2285.714 E(IMPR)=227.017 E(VDW )=1067.446 E(ELEC)=-19748.388 | | E(HARM)=0.000 E(CDIH)=7.302 E(NCS )=0.000 E(NOE )=25.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.313 E(kin)=14.013 temperature=0.964 | | Etotal =25.155 grad(E)=0.160 E(BOND)=24.915 E(ANGL)=14.030 | | E(DIHE)=5.146 E(IMPR)=7.204 E(VDW )=39.909 E(ELEC)=31.349 | | E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=2.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10944.020 E(kin)=2926.922 temperature=201.421 | | Etotal =-13870.942 grad(E)=22.956 E(BOND)=1274.301 E(ANGL)=902.301 | | E(DIHE)=2289.390 E(IMPR)=231.738 E(VDW )=1035.288 E(ELEC)=-19638.700 | | E(HARM)=0.000 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=26.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.720 E(kin)=23.832 temperature=1.640 | | Etotal =116.143 grad(E)=0.280 E(BOND)=29.263 E(ANGL)=24.255 | | E(DIHE)=5.418 E(IMPR)=13.475 E(VDW )=59.396 E(ELEC)=122.779 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=4.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11138.912 E(kin)=2904.484 temperature=199.877 | | Etotal =-14043.396 grad(E)=22.784 E(BOND)=1270.060 E(ANGL)=906.042 | | E(DIHE)=2301.331 E(IMPR)=230.287 E(VDW )=1075.383 E(ELEC)=-19853.830 | | E(HARM)=0.000 E(CDIH)=7.454 E(NCS )=0.000 E(NOE )=19.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11117.336 E(kin)=2911.274 temperature=200.345 | | Etotal =-14028.610 grad(E)=22.628 E(BOND)=1248.163 E(ANGL)=886.132 | | E(DIHE)=2297.333 E(IMPR)=221.240 E(VDW )=1009.281 E(ELEC)=-19723.544 | | E(HARM)=0.000 E(CDIH)=8.009 E(NCS )=0.000 E(NOE )=24.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.965 E(kin)=20.390 temperature=1.403 | | Etotal =23.687 grad(E)=0.169 E(BOND)=27.549 E(ANGL)=18.361 | | E(DIHE)=9.147 E(IMPR)=7.642 E(VDW )=36.536 E(ELEC)=57.087 | | E(HARM)=0.000 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=3.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10987.349 E(kin)=2923.010 temperature=201.152 | | Etotal =-13910.359 grad(E)=22.874 E(BOND)=1267.766 E(ANGL)=898.259 | | E(DIHE)=2291.375 E(IMPR)=229.113 E(VDW )=1028.786 E(ELEC)=-19659.911 | | E(HARM)=0.000 E(CDIH)=7.847 E(NCS )=0.000 E(NOE )=26.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.978 E(kin)=23.997 temperature=1.651 | | Etotal =122.140 grad(E)=0.294 E(BOND)=30.985 E(ANGL)=23.970 | | E(DIHE)=7.400 E(IMPR)=13.094 E(VDW )=55.735 E(ELEC)=116.062 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=4.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : 0.00751 0.02758 -0.02045 ang. mom. [amu A/ps] : 44918.34236 -24998.96977 203347.45032 kin. ener. [Kcal/mol] : 0.35983 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-11496.522 E(kin)=2522.206 temperature=173.570 | | Etotal =-14018.728 grad(E)=22.881 E(BOND)=1252.320 E(ANGL)=940.888 | | E(DIHE)=2301.331 E(IMPR)=237.850 E(VDW )=1075.383 E(ELEC)=-19853.830 | | E(HARM)=0.000 E(CDIH)=7.454 E(NCS )=0.000 E(NOE )=19.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11852.225 E(kin)=2581.270 temperature=177.635 | | Etotal =-14433.495 grad(E)=21.255 E(BOND)=1193.418 E(ANGL)=817.263 | | E(DIHE)=2289.527 E(IMPR)=211.493 E(VDW )=1140.075 E(ELEC)=-20116.971 | | E(HARM)=0.000 E(CDIH)=7.039 E(NCS )=0.000 E(NOE )=24.659 | | 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)=-11712.554 E(kin)=2586.694 temperature=178.008 | | Etotal =-14299.248 grad(E)=21.719 E(BOND)=1198.485 E(ANGL)=832.069 | | E(DIHE)=2301.544 E(IMPR)=208.741 E(VDW )=1081.477 E(ELEC)=-19953.870 | | E(HARM)=0.000 E(CDIH)=8.006 E(NCS )=0.000 E(NOE )=24.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.599 E(kin)=26.825 temperature=1.846 | | Etotal =98.747 grad(E)=0.302 E(BOND)=27.352 E(ANGL)=25.493 | | E(DIHE)=8.136 E(IMPR)=6.325 E(VDW )=24.150 E(ELEC)=75.735 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=3.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11917.528 E(kin)=2545.222 temperature=175.154 | | Etotal =-14462.750 grad(E)=21.162 E(BOND)=1200.456 E(ANGL)=809.018 | | E(DIHE)=2282.359 E(IMPR)=200.003 E(VDW )=1131.954 E(ELEC)=-20115.631 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=23.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11891.102 E(kin)=2550.128 temperature=175.492 | | Etotal =-14441.230 grad(E)=21.366 E(BOND)=1190.020 E(ANGL)=808.346 | | E(DIHE)=2288.011 E(IMPR)=201.688 E(VDW )=1165.376 E(ELEC)=-20125.836 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=25.221 | | 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)=18.991 E(kin)=15.152 temperature=1.043 | | Etotal =22.146 grad(E)=0.160 E(BOND)=18.502 E(ANGL)=15.650 | | E(DIHE)=4.421 E(IMPR)=7.194 E(VDW )=21.160 E(ELEC)=24.864 | | E(HARM)=0.000 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=2.595 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11801.828 E(kin)=2568.411 temperature=176.750 | | Etotal =-14370.239 grad(E)=21.543 E(BOND)=1194.252 E(ANGL)=820.207 | | E(DIHE)=2294.777 E(IMPR)=205.215 E(VDW )=1123.426 E(ELEC)=-20039.853 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=24.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.372 E(kin)=28.440 temperature=1.957 | | Etotal =100.799 grad(E)=0.300 E(BOND)=23.730 E(ANGL)=24.251 | | E(DIHE)=9.416 E(IMPR)=7.637 E(VDW )=47.699 E(ELEC)=102.811 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=3.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11937.179 E(kin)=2535.787 temperature=174.505 | | Etotal =-14472.967 grad(E)=21.139 E(BOND)=1195.171 E(ANGL)=821.045 | | E(DIHE)=2273.110 E(IMPR)=197.395 E(VDW )=1113.567 E(ELEC)=-20101.835 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=23.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11924.363 E(kin)=2545.301 temperature=175.159 | | Etotal =-14469.664 grad(E)=21.273 E(BOND)=1182.166 E(ANGL)=818.219 | | E(DIHE)=2280.720 E(IMPR)=197.852 E(VDW )=1142.732 E(ELEC)=-20123.193 | | E(HARM)=0.000 E(CDIH)=7.535 E(NCS )=0.000 E(NOE )=24.305 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.479 E(kin)=18.214 temperature=1.253 | | Etotal =18.907 grad(E)=0.180 E(BOND)=15.650 E(ANGL)=14.683 | | E(DIHE)=4.949 E(IMPR)=8.220 E(VDW )=14.271 E(ELEC)=20.904 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=2.873 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11842.673 E(kin)=2560.708 temperature=176.220 | | Etotal =-14403.381 grad(E)=21.453 E(BOND)=1190.224 E(ANGL)=819.545 | | E(DIHE)=2290.092 E(IMPR)=202.761 E(VDW )=1129.862 E(ELEC)=-20067.633 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=24.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.106 E(kin)=27.722 temperature=1.908 | | Etotal =95.339 grad(E)=0.295 E(BOND)=22.125 E(ANGL)=21.560 | | E(DIHE)=10.544 E(IMPR)=8.570 E(VDW )=40.835 E(ELEC)=93.466 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=3.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11963.546 E(kin)=2530.720 temperature=174.156 | | Etotal =-14494.265 grad(E)=21.339 E(BOND)=1179.357 E(ANGL)=830.841 | | E(DIHE)=2274.772 E(IMPR)=210.866 E(VDW )=1133.241 E(ELEC)=-20160.266 | | E(HARM)=0.000 E(CDIH)=7.021 E(NCS )=0.000 E(NOE )=29.903 | | 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)=-11953.015 E(kin)=2546.527 temperature=175.244 | | Etotal =-14499.542 grad(E)=21.190 E(BOND)=1179.024 E(ANGL)=823.124 | | E(DIHE)=2270.677 E(IMPR)=212.006 E(VDW )=1129.407 E(ELEC)=-20147.170 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=27.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.285 E(kin)=14.933 temperature=1.028 | | Etotal =21.904 grad(E)=0.111 E(BOND)=17.496 E(ANGL)=15.800 | | E(DIHE)=3.585 E(IMPR)=9.183 E(VDW )=13.592 E(ELEC)=34.937 | | E(HARM)=0.000 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=5.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11870.259 E(kin)=2557.162 temperature=175.976 | | Etotal =-14427.421 grad(E)=21.387 E(BOND)=1187.424 E(ANGL)=820.439 | | E(DIHE)=2285.238 E(IMPR)=205.072 E(VDW )=1129.748 E(ELEC)=-20087.517 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=25.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.144 E(kin)=25.881 temperature=1.781 | | Etotal =93.117 grad(E)=0.285 E(BOND)=21.614 E(ANGL)=20.333 | | E(DIHE)=12.541 E(IMPR)=9.602 E(VDW )=36.012 E(ELEC)=89.684 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=3.998 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : 0.01057 0.01179 0.01316 ang. mom. [amu A/ps] : -87278.81215 -54117.73434 -36297.37752 kin. ener. [Kcal/mol] : 0.12351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-12244.159 E(kin)=2220.139 temperature=152.783 | | Etotal =-14464.298 grad(E)=21.483 E(BOND)=1169.779 E(ANGL)=863.434 | | E(DIHE)=2274.772 E(IMPR)=217.819 E(VDW )=1133.241 E(ELEC)=-20160.266 | | E(HARM)=0.000 E(CDIH)=7.021 E(NCS )=0.000 E(NOE )=29.903 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12651.570 E(kin)=2151.964 temperature=148.091 | | Etotal =-14803.533 grad(E)=20.248 E(BOND)=1143.150 E(ANGL)=746.448 | | E(DIHE)=2265.977 E(IMPR)=185.063 E(VDW )=1168.632 E(ELEC)=-20340.099 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=20.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12521.393 E(kin)=2227.761 temperature=153.307 | | Etotal =-14749.154 grad(E)=20.247 E(BOND)=1108.434 E(ANGL)=760.659 | | E(DIHE)=2278.742 E(IMPR)=195.959 E(VDW )=1145.565 E(ELEC)=-20270.976 | | E(HARM)=0.000 E(CDIH)=6.440 E(NCS )=0.000 E(NOE )=26.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.538 E(kin)=36.524 temperature=2.513 | | Etotal =89.657 grad(E)=0.343 E(BOND)=28.536 E(ANGL)=29.668 | | E(DIHE)=6.093 E(IMPR)=8.517 E(VDW )=9.519 E(ELEC)=46.774 | | E(HARM)=0.000 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=3.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12753.265 E(kin)=2197.712 temperature=151.240 | | Etotal =-14950.977 grad(E)=19.521 E(BOND)=1118.176 E(ANGL)=729.076 | | E(DIHE)=2284.503 E(IMPR)=172.781 E(VDW )=1219.947 E(ELEC)=-20501.649 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=20.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12706.074 E(kin)=2192.795 temperature=150.901 | | Etotal =-14898.869 grad(E)=19.805 E(BOND)=1087.886 E(ANGL)=728.334 | | E(DIHE)=2282.171 E(IMPR)=187.154 E(VDW )=1195.552 E(ELEC)=-20411.535 | | E(HARM)=0.000 E(CDIH)=7.944 E(NCS )=0.000 E(NOE )=23.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.594 E(kin)=17.178 temperature=1.182 | | Etotal =35.605 grad(E)=0.246 E(BOND)=19.912 E(ANGL)=17.072 | | E(DIHE)=7.124 E(IMPR)=6.562 E(VDW )=19.694 E(ELEC)=52.461 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=4.548 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12613.734 E(kin)=2210.278 temperature=152.104 | | Etotal =-14824.012 grad(E)=20.026 E(BOND)=1098.160 E(ANGL)=744.497 | | E(DIHE)=2280.457 E(IMPR)=191.556 E(VDW )=1170.559 E(ELEC)=-20341.255 | | E(HARM)=0.000 E(CDIH)=7.192 E(NCS )=0.000 E(NOE )=24.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.420 E(kin)=33.469 temperature=2.303 | | Etotal =101.275 grad(E)=0.371 E(BOND)=26.664 E(ANGL)=29.104 | | E(DIHE)=6.847 E(IMPR)=8.785 E(VDW )=29.392 E(ELEC)=86.077 | | E(HARM)=0.000 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=4.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12775.690 E(kin)=2214.282 temperature=152.380 | | Etotal =-14989.972 grad(E)=19.633 E(BOND)=1101.880 E(ANGL)=704.357 | | E(DIHE)=2285.160 E(IMPR)=187.771 E(VDW )=1246.147 E(ELEC)=-20540.812 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=20.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12770.333 E(kin)=2183.037 temperature=150.230 | | Etotal =-14953.371 grad(E)=19.651 E(BOND)=1083.898 E(ANGL)=720.869 | | E(DIHE)=2282.286 E(IMPR)=191.950 E(VDW )=1227.001 E(ELEC)=-20488.834 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=24.194 | | 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)=5.280 E(kin)=14.176 temperature=0.976 | | Etotal =13.473 grad(E)=0.138 E(BOND)=20.567 E(ANGL)=11.431 | | E(DIHE)=3.458 E(IMPR)=6.387 E(VDW )=19.880 E(ELEC)=24.825 | | E(HARM)=0.000 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=2.267 | | 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)=-12665.933 E(kin)=2201.198 temperature=151.479 | | Etotal =-14867.131 grad(E)=19.901 E(BOND)=1093.406 E(ANGL)=736.621 | | E(DIHE)=2281.066 E(IMPR)=191.687 E(VDW )=1189.373 E(ELEC)=-20390.448 | | E(HARM)=0.000 E(CDIH)=6.550 E(NCS )=0.000 E(NOE )=24.614 | | 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 150 steps ----------------------- | E(kin)+E(total)=127.604 E(kin)=31.284 temperature=2.153 | | Etotal =103.038 grad(E)=0.360 E(BOND)=25.694 E(ANGL)=27.061 | | E(DIHE)=5.999 E(IMPR)=8.067 E(VDW )=37.625 E(ELEC)=99.924 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=3.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12772.467 E(kin)=2179.653 temperature=149.997 | | Etotal =-14952.120 grad(E)=19.389 E(BOND)=1085.950 E(ANGL)=737.506 | | E(DIHE)=2285.701 E(IMPR)=200.820 E(VDW )=1229.058 E(ELEC)=-20523.480 | | E(HARM)=0.000 E(CDIH)=6.669 E(NCS )=0.000 E(NOE )=25.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12797.063 E(kin)=2177.955 temperature=149.880 | | Etotal =-14975.017 grad(E)=19.600 E(BOND)=1080.462 E(ANGL)=713.703 | | E(DIHE)=2287.101 E(IMPR)=185.620 E(VDW )=1244.448 E(ELEC)=-20519.424 | | E(HARM)=0.000 E(CDIH)=7.834 E(NCS )=0.000 E(NOE )=25.238 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.019 E(kin)=18.770 temperature=1.292 | | Etotal =22.862 grad(E)=0.189 E(BOND)=25.932 E(ANGL)=16.105 | | E(DIHE)=1.878 E(IMPR)=5.832 E(VDW )=10.905 E(ELEC)=20.914 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=1.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12698.716 E(kin)=2195.387 temperature=151.080 | | Etotal =-14894.103 grad(E)=19.826 E(BOND)=1090.170 E(ANGL)=730.891 | | E(DIHE)=2282.575 E(IMPR)=190.171 E(VDW )=1203.142 E(ELEC)=-20422.692 | | E(HARM)=0.000 E(CDIH)=6.871 E(NCS )=0.000 E(NOE )=24.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.387 E(kin)=30.387 temperature=2.091 | | Etotal =101.369 grad(E)=0.351 E(BOND)=26.356 E(ANGL)=26.694 | | E(DIHE)=5.890 E(IMPR)=8.014 E(VDW )=40.746 E(ELEC)=103.523 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=3.426 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : -0.00904 0.01985 -0.00772 ang. mom. [amu A/ps] : 21106.52828 39974.09553 -20476.76071 kin. ener. [Kcal/mol] : 0.15592 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-13098.401 E(kin)=1819.071 temperature=125.183 | | Etotal =-14917.473 grad(E)=19.594 E(BOND)=1085.950 E(ANGL)=767.415 | | E(DIHE)=2285.701 E(IMPR)=205.559 E(VDW )=1229.058 E(ELEC)=-20523.480 | | E(HARM)=0.000 E(CDIH)=6.669 E(NCS )=0.000 E(NOE )=25.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13513.838 E(kin)=1813.455 temperature=124.796 | | Etotal =-15327.294 grad(E)=18.504 E(BOND)=1008.119 E(ANGL)=634.801 | | E(DIHE)=2290.852 E(IMPR)=186.712 E(VDW )=1265.581 E(ELEC)=-20743.611 | | E(HARM)=0.000 E(CDIH)=7.267 E(NCS )=0.000 E(NOE )=22.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13361.955 E(kin)=1867.486 temperature=128.514 | | Etotal =-15229.440 grad(E)=18.376 E(BOND)=1017.613 E(ANGL)=654.268 | | E(DIHE)=2290.413 E(IMPR)=179.400 E(VDW )=1236.453 E(ELEC)=-20638.570 | | E(HARM)=0.000 E(CDIH)=7.019 E(NCS )=0.000 E(NOE )=23.963 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.102 E(kin)=30.401 temperature=2.092 | | Etotal =109.961 grad(E)=0.437 E(BOND)=32.465 E(ANGL)=30.312 | | E(DIHE)=2.400 E(IMPR)=6.313 E(VDW )=13.027 E(ELEC)=81.823 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=2.571 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13547.985 E(kin)=1810.732 temperature=124.609 | | Etotal =-15358.717 grad(E)=17.753 E(BOND)=1024.607 E(ANGL)=623.877 | | E(DIHE)=2283.863 E(IMPR)=167.203 E(VDW )=1282.138 E(ELEC)=-20772.155 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=26.963 | | 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)=-13545.513 E(kin)=1819.514 temperature=125.213 | | Etotal =-15365.027 grad(E)=17.947 E(BOND)=996.338 E(ANGL)=637.250 | | E(DIHE)=2286.651 E(IMPR)=183.270 E(VDW )=1261.923 E(ELEC)=-20760.561 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=25.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.797 E(kin)=13.589 temperature=0.935 | | Etotal =14.660 grad(E)=0.216 E(BOND)=27.502 E(ANGL)=13.631 | | E(DIHE)=5.008 E(IMPR)=6.956 E(VDW )=8.404 E(ELEC)=23.181 | | E(HARM)=0.000 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=1.194 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13453.734 E(kin)=1843.500 temperature=126.864 | | Etotal =-15297.234 grad(E)=18.161 E(BOND)=1006.976 E(ANGL)=645.759 | | E(DIHE)=2288.532 E(IMPR)=181.335 E(VDW )=1249.188 E(ELEC)=-20699.566 | | E(HARM)=0.000 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=24.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.674 E(kin)=33.612 temperature=2.313 | | Etotal =103.678 grad(E)=0.406 E(BOND)=31.911 E(ANGL)=24.994 | | E(DIHE)=4.354 E(IMPR)=6.919 E(VDW )=16.803 E(ELEC)=85.654 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=2.079 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13639.518 E(kin)=1832.214 temperature=126.087 | | Etotal =-15471.731 grad(E)=17.540 E(BOND)=1014.240 E(ANGL)=605.250 | | E(DIHE)=2279.944 E(IMPR)=169.682 E(VDW )=1330.053 E(ELEC)=-20897.942 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=23.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13590.013 E(kin)=1828.226 temperature=125.813 | | Etotal =-15418.239 grad(E)=17.857 E(BOND)=991.690 E(ANGL)=626.910 | | E(DIHE)=2281.360 E(IMPR)=173.645 E(VDW )=1306.434 E(ELEC)=-20830.951 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.644 E(kin)=13.477 temperature=0.927 | | Etotal =34.856 grad(E)=0.249 E(BOND)=26.082 E(ANGL)=13.982 | | E(DIHE)=5.002 E(IMPR)=5.262 E(VDW )=18.575 E(ELEC)=45.865 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=2.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13499.160 E(kin)=1838.409 temperature=126.513 | | Etotal =-15337.569 grad(E)=18.060 E(BOND)=1001.880 E(ANGL)=639.476 | | E(DIHE)=2286.141 E(IMPR)=178.772 E(VDW )=1268.270 E(ELEC)=-20743.361 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=25.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.875 E(kin)=29.420 temperature=2.025 | | Etotal =104.043 grad(E)=0.389 E(BOND)=30.944 E(ANGL)=23.677 | | E(DIHE)=5.693 E(IMPR)=7.367 E(VDW )=32.117 E(ELEC)=97.099 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=2.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13616.662 E(kin)=1805.456 temperature=124.246 | | Etotal =-15422.118 grad(E)=17.930 E(BOND)=993.954 E(ANGL)=641.850 | | E(DIHE)=2283.286 E(IMPR)=174.653 E(VDW )=1300.265 E(ELEC)=-20849.910 | | E(HARM)=0.000 E(CDIH)=6.768 E(NCS )=0.000 E(NOE )=27.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13628.658 E(kin)=1813.268 temperature=124.783 | | Etotal =-15441.926 grad(E)=17.790 E(BOND)=993.774 E(ANGL)=626.120 | | E(DIHE)=2279.432 E(IMPR)=175.974 E(VDW )=1343.463 E(ELEC)=-20892.075 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=25.302 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.828 E(kin)=14.945 temperature=1.028 | | Etotal =17.373 grad(E)=0.156 E(BOND)=27.268 E(ANGL)=13.472 | | E(DIHE)=4.754 E(IMPR)=6.969 E(VDW )=16.486 E(ELEC)=24.712 | | E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=2.532 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13531.535 E(kin)=1832.124 temperature=126.081 | | Etotal =-15363.658 grad(E)=17.992 E(BOND)=999.854 E(ANGL)=636.137 | | E(DIHE)=2284.464 E(IMPR)=178.072 E(VDW )=1287.069 E(ELEC)=-20780.539 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=25.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.707 E(kin)=28.697 temperature=1.975 | | Etotal =101.173 grad(E)=0.365 E(BOND)=30.272 E(ANGL)=22.344 | | E(DIHE)=6.196 E(IMPR)=7.370 E(VDW )=43.608 E(ELEC)=106.633 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=2.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : -0.00534 -0.00111 -0.00578 ang. mom. [amu A/ps] : 1780.14361 -65341.62945 3244.80057 kin. ener. [Kcal/mol] : 0.01841 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-13936.206 E(kin)=1461.678 temperature=100.588 | | Etotal =-15397.885 grad(E)=18.066 E(BOND)=993.954 E(ANGL)=666.083 | | E(DIHE)=2283.286 E(IMPR)=174.653 E(VDW )=1300.265 E(ELEC)=-20849.910 | | E(HARM)=0.000 E(CDIH)=6.768 E(NCS )=0.000 E(NOE )=27.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14340.178 E(kin)=1483.335 temperature=102.078 | | Etotal =-15823.513 grad(E)=15.940 E(BOND)=904.550 E(ANGL)=559.430 | | E(DIHE)=2270.215 E(IMPR)=151.034 E(VDW )=1320.955 E(ELEC)=-21057.741 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=23.322 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14204.853 E(kin)=1502.157 temperature=103.374 | | Etotal =-15707.011 grad(E)=16.616 E(BOND)=928.566 E(ANGL)=571.762 | | E(DIHE)=2273.918 E(IMPR)=162.964 E(VDW )=1270.047 E(ELEC)=-20943.791 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=24.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.223 E(kin)=32.889 temperature=2.263 | | Etotal =94.981 grad(E)=0.391 E(BOND)=18.344 E(ANGL)=26.235 | | E(DIHE)=5.232 E(IMPR)=5.441 E(VDW )=23.834 E(ELEC)=56.918 | | E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=2.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14396.695 E(kin)=1458.762 temperature=100.387 | | Etotal =-15855.457 grad(E)=15.935 E(BOND)=928.373 E(ANGL)=528.686 | | E(DIHE)=2288.301 E(IMPR)=157.653 E(VDW )=1391.620 E(ELEC)=-21178.873 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=23.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14376.587 E(kin)=1459.445 temperature=100.434 | | Etotal =-15836.032 grad(E)=16.171 E(BOND)=915.178 E(ANGL)=550.068 | | E(DIHE)=2283.646 E(IMPR)=155.838 E(VDW )=1346.238 E(ELEC)=-21118.475 | | E(HARM)=0.000 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=24.609 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.337 E(kin)=12.390 temperature=0.853 | | Etotal =21.576 grad(E)=0.233 E(BOND)=11.708 E(ANGL)=11.666 | | E(DIHE)=7.373 E(IMPR)=4.454 E(VDW )=25.985 E(ELEC)=42.529 | | E(HARM)=0.000 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=1.239 | | E(COUP)=0.000 E(CARB)=0.000 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)=-14290.720 E(kin)=1480.801 temperature=101.904 | | Etotal =-15771.521 grad(E)=16.394 E(BOND)=921.872 E(ANGL)=560.915 | | E(DIHE)=2278.782 E(IMPR)=159.401 E(VDW )=1308.142 E(ELEC)=-21031.133 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=24.367 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.675 E(kin)=32.767 temperature=2.255 | | Etotal =94.367 grad(E)=0.391 E(BOND)=16.781 E(ANGL)=23.018 | | E(DIHE)=8.033 E(IMPR)=6.117 E(VDW )=45.530 E(ELEC)=100.761 | | E(HARM)=0.000 E(CDIH)=1.295 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 | ------------------------------------------------------------------------------- NBONDS: found 639859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14412.651 E(kin)=1467.633 temperature=100.998 | | Etotal =-15880.284 grad(E)=16.091 E(BOND)=923.179 E(ANGL)=556.151 | | E(DIHE)=2279.236 E(IMPR)=142.396 E(VDW )=1424.128 E(ELEC)=-21237.749 | | E(HARM)=0.000 E(CDIH)=8.123 E(NCS )=0.000 E(NOE )=24.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14399.753 E(kin)=1455.634 temperature=100.172 | | Etotal =-15855.387 grad(E)=16.113 E(BOND)=917.515 E(ANGL)=546.814 | | E(DIHE)=2284.486 E(IMPR)=158.270 E(VDW )=1411.064 E(ELEC)=-21203.511 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=23.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.546 E(kin)=11.119 temperature=0.765 | | Etotal =14.163 grad(E)=0.227 E(BOND)=8.725 E(ANGL)=10.066 | | E(DIHE)=3.583 E(IMPR)=6.329 E(VDW )=8.836 E(ELEC)=14.928 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=1.677 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14327.064 E(kin)=1472.412 temperature=101.327 | | Etotal =-15799.477 grad(E)=16.300 E(BOND)=920.420 E(ANGL)=556.214 | | E(DIHE)=2280.683 E(IMPR)=159.024 E(VDW )=1342.450 E(ELEC)=-21088.592 | | E(HARM)=0.000 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=24.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.645 E(kin)=29.963 temperature=2.062 | | Etotal =86.986 grad(E)=0.370 E(BOND)=14.742 E(ANGL)=20.765 | | E(DIHE)=7.384 E(IMPR)=6.212 E(VDW )=61.335 E(ELEC)=115.956 | | E(HARM)=0.000 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=2.028 | | 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 641558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14405.628 E(kin)=1448.539 temperature=99.684 | | Etotal =-15854.167 grad(E)=16.106 E(BOND)=913.170 E(ANGL)=572.856 | | E(DIHE)=2276.203 E(IMPR)=150.475 E(VDW )=1403.765 E(ELEC)=-21201.884 | | E(HARM)=0.000 E(CDIH)=6.887 E(NCS )=0.000 E(NOE )=24.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14425.722 E(kin)=1451.871 temperature=99.913 | | Etotal =-15877.593 grad(E)=16.016 E(BOND)=915.759 E(ANGL)=546.910 | | E(DIHE)=2282.201 E(IMPR)=148.427 E(VDW )=1414.654 E(ELEC)=-21215.129 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=23.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.112 E(kin)=11.465 temperature=0.789 | | Etotal =14.534 grad(E)=0.176 E(BOND)=11.004 E(ANGL)=10.832 | | E(DIHE)=4.173 E(IMPR)=5.327 E(VDW )=9.755 E(ELEC)=12.734 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=1.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14351.729 E(kin)=1467.277 temperature=100.973 | | Etotal =-15819.006 grad(E)=16.229 E(BOND)=919.255 E(ANGL)=553.888 | | E(DIHE)=2281.063 E(IMPR)=156.375 E(VDW )=1360.501 E(ELEC)=-21120.226 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=24.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.557 E(kin)=28.023 temperature=1.928 | | Etotal =82.897 grad(E)=0.354 E(BOND)=14.048 E(ANGL)=19.208 | | E(DIHE)=6.759 E(IMPR)=7.556 E(VDW )=61.829 E(ELEC)=114.574 | | E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=1.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : -0.01453 0.00419 -0.00778 ang. mom. [amu A/ps] : -30573.08556 -12216.28923 28560.44439 kin. ener. [Kcal/mol] : 0.08426 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-14777.553 E(kin)=1076.614 temperature=74.089 | | Etotal =-15854.167 grad(E)=16.106 E(BOND)=913.170 E(ANGL)=572.856 | | E(DIHE)=2276.203 E(IMPR)=150.475 E(VDW )=1403.765 E(ELEC)=-21201.884 | | E(HARM)=0.000 E(CDIH)=6.887 E(NCS )=0.000 E(NOE )=24.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15142.124 E(kin)=1100.692 temperature=75.746 | | Etotal =-16242.817 grad(E)=14.018 E(BOND)=864.313 E(ANGL)=484.425 | | E(DIHE)=2283.309 E(IMPR)=126.725 E(VDW )=1424.734 E(ELEC)=-21453.760 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=21.557 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15006.283 E(kin)=1134.389 temperature=78.065 | | Etotal =-16140.671 grad(E)=14.439 E(BOND)=846.699 E(ANGL)=493.332 | | E(DIHE)=2282.359 E(IMPR)=133.289 E(VDW )=1402.158 E(ELEC)=-21327.281 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=22.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.616 E(kin)=27.095 temperature=1.865 | | Etotal =96.695 grad(E)=0.468 E(BOND)=21.855 E(ANGL)=19.160 | | E(DIHE)=2.747 E(IMPR)=4.841 E(VDW )=10.684 E(ELEC)=69.025 | | E(HARM)=0.000 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=1.268 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15184.052 E(kin)=1089.249 temperature=74.959 | | Etotal =-16273.301 grad(E)=13.857 E(BOND)=848.960 E(ANGL)=469.385 | | E(DIHE)=2276.908 E(IMPR)=135.737 E(VDW )=1446.998 E(ELEC)=-21477.312 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=20.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15172.666 E(kin)=1094.482 temperature=75.319 | | Etotal =-16267.148 grad(E)=13.946 E(BOND)=830.427 E(ANGL)=472.894 | | E(DIHE)=2281.699 E(IMPR)=131.057 E(VDW )=1461.761 E(ELEC)=-21473.382 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=22.034 | | 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)=11.549 E(kin)=12.265 temperature=0.844 | | Etotal =13.837 grad(E)=0.220 E(BOND)=17.229 E(ANGL)=11.103 | | E(DIHE)=3.894 E(IMPR)=3.766 E(VDW )=20.469 E(ELEC)=25.038 | | E(HARM)=0.000 E(CDIH)=1.080 E(NCS )=0.000 E(NOE )=1.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15089.474 E(kin)=1114.435 temperature=76.692 | | Etotal =-16203.910 grad(E)=14.192 E(BOND)=838.563 E(ANGL)=483.113 | | E(DIHE)=2282.029 E(IMPR)=132.173 E(VDW )=1431.960 E(ELEC)=-21400.332 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=22.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.430 E(kin)=28.990 temperature=1.995 | | Etotal =93.647 grad(E)=0.441 E(BOND)=21.294 E(ANGL)=18.698 | | E(DIHE)=3.386 E(IMPR)=4.478 E(VDW )=33.981 E(ELEC)=89.622 | | E(HARM)=0.000 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=1.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15188.712 E(kin)=1098.568 temperature=75.600 | | Etotal =-16287.280 grad(E)=13.774 E(BOND)=828.292 E(ANGL)=460.838 | | E(DIHE)=2278.316 E(IMPR)=130.380 E(VDW )=1431.079 E(ELEC)=-21444.531 | | E(HARM)=0.000 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=21.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15192.705 E(kin)=1090.674 temperature=75.057 | | Etotal =-16283.378 grad(E)=13.897 E(BOND)=823.290 E(ANGL)=464.876 | | E(DIHE)=2281.984 E(IMPR)=130.658 E(VDW )=1439.701 E(ELEC)=-21453.440 | | E(HARM)=0.000 E(CDIH)=6.976 E(NCS )=0.000 E(NOE )=22.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.610 E(kin)=8.920 temperature=0.614 | | Etotal =9.333 grad(E)=0.118 E(BOND)=17.837 E(ANGL)=6.542 | | E(DIHE)=2.403 E(IMPR)=3.298 E(VDW )=9.236 E(ELEC)=20.541 | | E(HARM)=0.000 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=1.599 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15123.884 E(kin)=1106.515 temperature=76.147 | | Etotal =-16230.399 grad(E)=14.094 E(BOND)=833.472 E(ANGL)=477.034 | | E(DIHE)=2282.014 E(IMPR)=131.668 E(VDW )=1434.540 E(ELEC)=-21418.035 | | E(HARM)=0.000 E(CDIH)=6.516 E(NCS )=0.000 E(NOE )=22.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.845 E(kin)=26.688 temperature=1.837 | | Etotal =85.317 grad(E)=0.392 E(BOND)=21.452 E(ANGL)=17.924 | | E(DIHE)=3.093 E(IMPR)=4.184 E(VDW )=28.488 E(ELEC)=78.244 | | E(HARM)=0.000 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=1.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15158.066 E(kin)=1065.045 temperature=73.293 | | Etotal =-16223.110 grad(E)=14.159 E(BOND)=850.208 E(ANGL)=496.921 | | E(DIHE)=2280.458 E(IMPR)=144.121 E(VDW )=1358.555 E(ELEC)=-21380.847 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=22.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15178.048 E(kin)=1085.479 temperature=74.699 | | Etotal =-16263.527 grad(E)=13.965 E(BOND)=823.934 E(ANGL)=475.433 | | E(DIHE)=2281.069 E(IMPR)=137.829 E(VDW )=1380.480 E(ELEC)=-21389.203 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=21.052 | | 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)=7.740 E(kin)=8.741 temperature=0.601 | | Etotal =13.138 grad(E)=0.082 E(BOND)=16.623 E(ANGL)=10.095 | | E(DIHE)=2.073 E(IMPR)=3.281 E(VDW )=20.573 E(ELEC)=27.329 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=1.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15137.425 E(kin)=1101.256 temperature=75.785 | | Etotal =-16238.681 grad(E)=14.062 E(BOND)=831.088 E(ANGL)=476.634 | | E(DIHE)=2281.778 E(IMPR)=133.208 E(VDW )=1421.025 E(ELEC)=-21410.827 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=22.057 | | 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 200 steps ----------------------- | E(kin)+E(total)=95.535 E(kin)=25.225 temperature=1.736 | | Etotal =75.552 grad(E)=0.346 E(BOND)=20.767 E(ANGL)=16.337 | | E(DIHE)=2.901 E(IMPR)=4.789 E(VDW )=35.531 E(ELEC)=70.244 | | E(HARM)=0.000 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=1.522 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : 0.00462 0.00319 -0.00865 ang. mom. [amu A/ps] : 20304.93139 57210.47182 -50674.18546 kin. ener. [Kcal/mol] : 0.03095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-15486.492 E(kin)=736.618 temperature=50.692 | | Etotal =-16223.110 grad(E)=14.159 E(BOND)=850.208 E(ANGL)=496.921 | | E(DIHE)=2280.458 E(IMPR)=144.121 E(VDW )=1358.555 E(ELEC)=-21380.847 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=22.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15911.253 E(kin)=747.338 temperature=51.429 | | Etotal =-16658.592 grad(E)=11.404 E(BOND)=742.731 E(ANGL)=398.650 | | E(DIHE)=2276.769 E(IMPR)=112.562 E(VDW )=1428.687 E(ELEC)=-21643.833 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=21.328 | | 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)=-15758.853 E(kin)=778.117 temperature=53.548 | | Etotal =-16536.970 grad(E)=12.024 E(BOND)=753.114 E(ANGL)=417.139 | | E(DIHE)=2280.930 E(IMPR)=121.869 E(VDW )=1355.961 E(ELEC)=-21493.233 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=21.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.853 E(kin)=29.199 temperature=2.009 | | Etotal =104.711 grad(E)=0.536 E(BOND)=25.589 E(ANGL)=19.826 | | E(DIHE)=4.545 E(IMPR)=5.173 E(VDW )=34.218 E(ELEC)=96.432 | | E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=2.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15973.960 E(kin)=727.252 temperature=50.047 | | Etotal =-16701.212 grad(E)=11.179 E(BOND)=754.387 E(ANGL)=386.314 | | E(DIHE)=2271.808 E(IMPR)=115.399 E(VDW )=1528.588 E(ELEC)=-21783.361 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=21.034 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15947.714 E(kin)=733.640 temperature=50.487 | | Etotal =-16681.354 grad(E)=11.338 E(BOND)=738.569 E(ANGL)=392.363 | | E(DIHE)=2276.108 E(IMPR)=114.015 E(VDW )=1485.240 E(ELEC)=-21715.387 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=22.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.744 E(kin)=8.890 temperature=0.612 | | Etotal =18.255 grad(E)=0.217 E(BOND)=20.762 E(ANGL)=7.535 | | E(DIHE)=2.291 E(IMPR)=2.666 E(VDW )=27.476 E(ELEC)=46.860 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=2.298 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15853.283 E(kin)=755.879 temperature=52.017 | | Etotal =-16609.162 grad(E)=11.681 E(BOND)=745.841 E(ANGL)=404.751 | | E(DIHE)=2278.519 E(IMPR)=117.942 E(VDW )=1420.600 E(ELEC)=-21604.310 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=21.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.818 E(kin)=30.989 temperature=2.133 | | Etotal =104.214 grad(E)=0.534 E(BOND)=24.409 E(ANGL)=19.452 | | E(DIHE)=4.332 E(IMPR)=5.688 E(VDW )=71.702 E(ELEC)=134.483 | | E(HARM)=0.000 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=2.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15968.250 E(kin)=726.738 temperature=50.012 | | Etotal =-16694.988 grad(E)=11.168 E(BOND)=757.847 E(ANGL)=400.276 | | E(DIHE)=2273.934 E(IMPR)=112.977 E(VDW )=1491.181 E(ELEC)=-21757.645 | | E(HARM)=0.000 E(CDIH)=6.074 E(NCS )=0.000 E(NOE )=20.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15973.439 E(kin)=725.812 temperature=49.948 | | Etotal =-16699.250 grad(E)=11.250 E(BOND)=738.964 E(ANGL)=387.834 | | E(DIHE)=2274.942 E(IMPR)=112.524 E(VDW )=1522.210 E(ELEC)=-21762.430 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=21.099 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.988 E(kin)=6.479 temperature=0.446 | | Etotal =7.156 grad(E)=0.160 E(BOND)=23.029 E(ANGL)=8.173 | | E(DIHE)=2.307 E(IMPR)=2.765 E(VDW )=11.328 E(ELEC)=20.698 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=1.180 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15893.335 E(kin)=745.856 temperature=51.327 | | Etotal =-16639.191 grad(E)=11.537 E(BOND)=743.549 E(ANGL)=399.112 | | E(DIHE)=2277.326 E(IMPR)=116.136 E(VDW )=1454.470 E(ELEC)=-21657.017 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=21.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.629 E(kin)=29.242 temperature=2.012 | | Etotal =95.189 grad(E)=0.490 E(BOND)=24.177 E(ANGL)=18.388 | | E(DIHE)=4.138 E(IMPR)=5.535 E(VDW )=75.925 E(ELEC)=133.251 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=1.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15937.343 E(kin)=717.026 temperature=49.343 | | Etotal =-16654.369 grad(E)=11.649 E(BOND)=744.165 E(ANGL)=416.700 | | E(DIHE)=2270.527 E(IMPR)=109.603 E(VDW )=1457.690 E(ELEC)=-21683.312 | | E(HARM)=0.000 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=23.159 | | 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)=-15958.985 E(kin)=723.005 temperature=49.755 | | Etotal =-16681.990 grad(E)=11.304 E(BOND)=738.147 E(ANGL)=394.144 | | E(DIHE)=2274.455 E(IMPR)=111.142 E(VDW )=1472.603 E(ELEC)=-21698.703 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=20.290 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.762 E(kin)=6.894 temperature=0.474 | | Etotal =13.056 grad(E)=0.177 E(BOND)=21.830 E(ANGL)=7.471 | | E(DIHE)=1.795 E(IMPR)=1.954 E(VDW )=8.208 E(ELEC)=19.432 | | E(HARM)=0.000 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=1.454 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15909.748 E(kin)=740.144 temperature=50.934 | | Etotal =-16649.891 grad(E)=11.479 E(BOND)=742.198 E(ANGL)=397.870 | | E(DIHE)=2276.608 E(IMPR)=114.888 E(VDW )=1459.003 E(ELEC)=-21667.438 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=21.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.190 E(kin)=27.407 temperature=1.886 | | Etotal =84.745 grad(E)=0.445 E(BOND)=23.727 E(ANGL)=16.497 | | E(DIHE)=3.898 E(IMPR)=5.349 E(VDW )=66.347 E(ELEC)=117.206 | | E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=1.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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 4875 SELRPN: 849 atoms have been selected out of 4875 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 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 velocity [A/ps] : -0.00282 -0.00840 0.00174 ang. mom. [amu A/ps] : 38705.58194 -12090.37790 4654.93515 kin. ener. [Kcal/mol] : 0.02375 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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)=-16289.100 E(kin)=365.269 temperature=25.137 | | Etotal =-16654.369 grad(E)=11.649 E(BOND)=744.165 E(ANGL)=416.700 | | E(DIHE)=2270.527 E(IMPR)=109.603 E(VDW )=1457.690 E(ELEC)=-21683.312 | | E(HARM)=0.000 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=23.159 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16689.842 E(kin)=377.128 temperature=25.953 | | Etotal =-17066.971 grad(E)=8.143 E(BOND)=665.042 E(ANGL)=311.844 | | E(DIHE)=2267.056 E(IMPR)=92.079 E(VDW )=1506.858 E(ELEC)=-21935.016 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=19.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16546.599 E(kin)=412.051 temperature=28.356 | | Etotal =-16958.650 grad(E)=8.795 E(BOND)=664.544 E(ANGL)=330.433 | | E(DIHE)=2269.873 E(IMPR)=94.906 E(VDW )=1461.562 E(ELEC)=-21804.764 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=19.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.728 E(kin)=28.007 temperature=1.927 | | Etotal =98.865 grad(E)=0.754 E(BOND)=16.576 E(ANGL)=19.567 | | E(DIHE)=2.241 E(IMPR)=3.730 E(VDW )=19.078 E(ELEC)=78.641 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=0.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16742.713 E(kin)=367.088 temperature=25.262 | | Etotal =-17109.801 grad(E)=7.597 E(BOND)=656.211 E(ANGL)=294.980 | | E(DIHE)=2267.259 E(IMPR)=96.244 E(VDW )=1589.774 E(ELEC)=-22040.626 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=21.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16721.729 E(kin)=369.303 temperature=25.414 | | Etotal =-17091.032 grad(E)=7.908 E(BOND)=652.410 E(ANGL)=309.182 | | E(DIHE)=2268.864 E(IMPR)=91.265 E(VDW )=1563.929 E(ELEC)=-22002.408 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=20.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.912 E(kin)=7.147 temperature=0.492 | | Etotal =13.805 grad(E)=0.264 E(BOND)=9.472 E(ANGL)=6.877 | | E(DIHE)=1.241 E(IMPR)=2.432 E(VDW )=27.327 E(ELEC)=37.240 | | E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=0.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16634.164 E(kin)=390.677 temperature=26.885 | | Etotal =-17024.841 grad(E)=8.352 E(BOND)=658.477 E(ANGL)=319.807 | | E(DIHE)=2269.368 E(IMPR)=93.085 E(VDW )=1512.745 E(ELEC)=-21903.586 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=20.167 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.180 E(kin)=29.573 temperature=2.035 | | Etotal =96.766 grad(E)=0.718 E(BOND)=14.801 E(ANGL)=18.111 | | E(DIHE)=1.880 E(IMPR)=3.637 E(VDW )=56.349 E(ELEC)=116.410 | | E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=1.168 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16731.757 E(kin)=368.273 temperature=25.343 | | Etotal =-17100.030 grad(E)=7.749 E(BOND)=642.938 E(ANGL)=319.560 | | E(DIHE)=2268.251 E(IMPR)=90.432 E(VDW )=1507.469 E(ELEC)=-21953.662 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=20.310 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16740.832 E(kin)=362.051 temperature=24.915 | | Etotal =-17102.882 grad(E)=7.814 E(BOND)=649.690 E(ANGL)=310.371 | | E(DIHE)=2269.065 E(IMPR)=93.796 E(VDW )=1558.789 E(ELEC)=-22010.488 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=20.733 | | 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)=4.267 E(kin)=4.258 temperature=0.293 | | Etotal =6.645 grad(E)=0.141 E(BOND)=7.466 E(ANGL)=5.038 | | E(DIHE)=1.653 E(IMPR)=2.065 E(VDW )=23.889 E(ELEC)=26.291 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=1.575 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16669.720 E(kin)=381.135 temperature=26.228 | | Etotal =-17050.855 grad(E)=8.172 E(BOND)=655.548 E(ANGL)=316.662 | | E(DIHE)=2269.267 E(IMPR)=93.322 E(VDW )=1528.093 E(ELEC)=-21939.220 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=20.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.472 E(kin)=27.770 temperature=1.911 | | Etotal =87.239 grad(E)=0.644 E(BOND)=13.482 E(ANGL)=15.713 | | E(DIHE)=1.814 E(IMPR)=3.217 E(VDW )=52.708 E(ELEC)=108.647 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=1.345 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16702.433 E(kin)=349.855 temperature=24.076 | | Etotal =-17052.287 grad(E)=8.241 E(BOND)=661.899 E(ANGL)=320.785 | | E(DIHE)=2268.722 E(IMPR)=99.537 E(VDW )=1468.638 E(ELEC)=-21896.807 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=20.813 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16719.946 E(kin)=359.422 temperature=24.734 | | Etotal =-17079.368 grad(E)=7.923 E(BOND)=646.396 E(ANGL)=313.649 | | E(DIHE)=2271.332 E(IMPR)=92.214 E(VDW )=1477.179 E(ELEC)=-21906.142 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=20.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.822 E(kin)=3.410 temperature=0.235 | | Etotal =10.596 grad(E)=0.102 E(BOND)=8.070 E(ANGL)=4.725 | | E(DIHE)=2.372 E(IMPR)=3.023 E(VDW )=15.353 E(ELEC)=24.776 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=1.049 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16682.277 E(kin)=375.707 temperature=25.855 | | Etotal =-17057.983 grad(E)=8.110 E(BOND)=653.260 E(ANGL)=315.908 | | E(DIHE)=2269.783 E(IMPR)=93.045 E(VDW )=1515.365 E(ELEC)=-21930.951 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=20.448 | | 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 200 steps ----------------------- | E(kin)+E(total)=99.900 E(kin)=25.879 temperature=1.781 | | Etotal =76.736 grad(E)=0.571 E(BOND)=12.974 E(ANGL)=13.873 | | E(DIHE)=2.162 E(IMPR)=3.206 E(VDW )=51.270 E(ELEC)=95.978 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=1.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.55204 24.57322 11.44795 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= 14625 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17052.287 grad(E)=8.241 E(BOND)=661.899 E(ANGL)=320.785 | | E(DIHE)=2268.722 E(IMPR)=99.537 E(VDW )=1468.638 E(ELEC)=-21896.807 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=20.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17060.375 grad(E)=7.936 E(BOND)=658.101 E(ANGL)=317.272 | | E(DIHE)=2268.703 E(IMPR)=98.626 E(VDW )=1468.594 E(ELEC)=-21896.591 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=20.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17119.341 grad(E)=5.510 E(BOND)=628.696 E(ANGL)=291.845 | | E(DIHE)=2268.588 E(IMPR)=93.088 E(VDW )=1468.286 E(ELEC)=-21894.649 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=20.764 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17162.857 grad(E)=5.112 E(BOND)=596.808 E(ANGL)=274.163 | | E(DIHE)=2268.637 E(IMPR)=95.581 E(VDW )=1468.155 E(ELEC)=-21891.016 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=20.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17172.337 grad(E)=8.138 E(BOND)=575.603 E(ANGL)=271.241 | | E(DIHE)=2268.634 E(IMPR)=109.780 E(VDW )=1467.418 E(ELEC)=-21889.808 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=20.543 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17186.793 grad(E)=4.001 E(BOND)=582.304 E(ANGL)=271.391 | | E(DIHE)=2268.603 E(IMPR)=88.770 E(VDW )=1467.683 E(ELEC)=-21890.337 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=20.607 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17209.722 grad(E)=2.591 E(BOND)=571.125 E(ANGL)=265.454 | | E(DIHE)=2268.542 E(IMPR)=84.829 E(VDW )=1466.852 E(ELEC)=-21891.236 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=20.500 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17220.417 grad(E)=2.922 E(BOND)=565.699 E(ANGL)=261.583 | | E(DIHE)=2268.566 E(IMPR)=85.483 E(VDW )=1465.971 E(ELEC)=-21892.405 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=20.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17224.665 grad(E)=5.381 E(BOND)=562.805 E(ANGL)=257.964 | | E(DIHE)=2268.591 E(IMPR)=93.063 E(VDW )=1464.425 E(ELEC)=-21895.940 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=20.195 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17230.585 grad(E)=2.779 E(BOND)=562.993 E(ANGL)=258.818 | | E(DIHE)=2268.483 E(IMPR)=83.947 E(VDW )=1465.052 E(ELEC)=-21894.407 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=20.268 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17241.910 grad(E)=2.175 E(BOND)=560.271 E(ANGL)=256.144 | | E(DIHE)=2268.484 E(IMPR)=82.693 E(VDW )=1463.834 E(ELEC)=-21897.652 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=20.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17242.550 grad(E)=2.703 E(BOND)=560.062 E(ANGL)=255.699 | | E(DIHE)=2268.517 E(IMPR)=84.041 E(VDW )=1463.494 E(ELEC)=-21898.628 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=20.104 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17257.653 grad(E)=1.878 E(BOND)=558.373 E(ANGL)=252.963 | | E(DIHE)=2268.311 E(IMPR)=81.394 E(VDW )=1461.724 E(ELEC)=-21904.437 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=19.912 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17259.553 grad(E)=2.473 E(BOND)=559.237 E(ANGL)=252.726 | | E(DIHE)=2268.335 E(IMPR)=82.620 E(VDW )=1460.958 E(ELEC)=-21907.342 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=19.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17268.272 grad(E)=3.595 E(BOND)=560.501 E(ANGL)=250.952 | | E(DIHE)=2268.777 E(IMPR)=85.819 E(VDW )=1458.637 E(ELEC)=-21916.740 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=19.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17269.808 grad(E)=2.499 E(BOND)=559.344 E(ANGL)=250.942 | | E(DIHE)=2268.640 E(IMPR)=82.383 E(VDW )=1459.215 E(ELEC)=-21914.126 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=19.645 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17282.239 grad(E)=2.061 E(BOND)=560.790 E(ANGL)=248.768 | | E(DIHE)=2268.412 E(IMPR)=80.840 E(VDW )=1458.077 E(ELEC)=-21922.924 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=19.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17282.826 grad(E)=2.528 E(BOND)=561.954 E(ANGL)=248.637 | | E(DIHE)=2268.394 E(IMPR)=81.811 E(VDW )=1457.846 E(ELEC)=-21925.282 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=19.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17297.958 grad(E)=2.247 E(BOND)=563.257 E(ANGL)=245.725 | | E(DIHE)=2268.565 E(IMPR)=81.350 E(VDW )=1457.828 E(ELEC)=-21938.418 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=19.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-17298.366 grad(E)=2.636 E(BOND)=564.170 E(ANGL)=245.694 | | E(DIHE)=2268.636 E(IMPR)=82.420 E(VDW )=1457.921 E(ELEC)=-21940.946 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=19.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17302.630 grad(E)=4.640 E(BOND)=567.947 E(ANGL)=244.180 | | E(DIHE)=2269.062 E(IMPR)=89.855 E(VDW )=1459.749 E(ELEC)=-21957.063 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=19.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17307.372 grad(E)=2.451 E(BOND)=565.097 E(ANGL)=244.200 | | E(DIHE)=2268.859 E(IMPR)=82.298 E(VDW )=1458.817 E(ELEC)=-21950.307 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=19.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17316.896 grad(E)=1.411 E(BOND)=565.794 E(ANGL)=242.370 | | E(DIHE)=2268.877 E(IMPR)=80.632 E(VDW )=1459.936 E(ELEC)=-21958.048 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=19.260 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17317.395 grad(E)=1.674 E(BOND)=566.741 E(ANGL)=242.181 | | E(DIHE)=2268.909 E(IMPR)=81.188 E(VDW )=1460.329 E(ELEC)=-21960.263 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=19.251 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17323.553 grad(E)=1.304 E(BOND)=565.906 E(ANGL)=241.045 | | E(DIHE)=2269.018 E(IMPR)=80.041 E(VDW )=1460.933 E(ELEC)=-21963.975 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=19.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17324.245 grad(E)=1.746 E(BOND)=566.177 E(ANGL)=240.911 | | E(DIHE)=2269.095 E(IMPR)=80.533 E(VDW )=1461.270 E(ELEC)=-21965.697 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=19.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17330.489 grad(E)=2.333 E(BOND)=564.868 E(ANGL)=240.576 | | E(DIHE)=2268.958 E(IMPR)=80.883 E(VDW )=1462.322 E(ELEC)=-21971.601 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=19.149 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17330.538 grad(E)=2.138 E(BOND)=564.866 E(ANGL)=240.529 | | E(DIHE)=2268.967 E(IMPR)=80.500 E(VDW )=1462.222 E(ELEC)=-21971.122 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=19.151 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17337.390 grad(E)=1.801 E(BOND)=563.770 E(ANGL)=240.591 | | E(DIHE)=2268.898 E(IMPR)=79.161 E(VDW )=1463.346 E(ELEC)=-21976.757 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=19.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17337.445 grad(E)=1.966 E(BOND)=563.793 E(ANGL)=240.690 | | E(DIHE)=2268.896 E(IMPR)=79.394 E(VDW )=1463.474 E(ELEC)=-21977.306 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=19.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17343.141 grad(E)=1.933 E(BOND)=563.038 E(ANGL)=240.620 | | E(DIHE)=2269.047 E(IMPR)=78.977 E(VDW )=1464.482 E(ELEC)=-21982.968 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=19.196 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17343.144 grad(E)=1.886 E(BOND)=563.027 E(ANGL)=240.605 | | E(DIHE)=2269.043 E(IMPR)=78.897 E(VDW )=1464.454 E(ELEC)=-21982.833 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=19.195 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17347.835 grad(E)=1.553 E(BOND)=562.713 E(ANGL)=240.562 | | E(DIHE)=2269.184 E(IMPR)=78.659 E(VDW )=1465.238 E(ELEC)=-21987.881 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=19.264 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17347.888 grad(E)=1.392 E(BOND)=562.628 E(ANGL)=240.495 | | E(DIHE)=2269.167 E(IMPR)=78.384 E(VDW )=1465.151 E(ELEC)=-21987.399 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=19.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17351.623 grad(E)=1.010 E(BOND)=561.511 E(ANGL)=240.126 | | E(DIHE)=2268.966 E(IMPR)=77.963 E(VDW )=1465.428 E(ELEC)=-21989.351 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=19.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17352.547 grad(E)=1.439 E(BOND)=561.148 E(ANGL)=240.206 | | E(DIHE)=2268.822 E(IMPR)=78.699 E(VDW )=1465.700 E(ELEC)=-21990.911 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=19.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17357.037 grad(E)=2.013 E(BOND)=559.864 E(ANGL)=239.830 | | E(DIHE)=2268.648 E(IMPR)=79.719 E(VDW )=1466.541 E(ELEC)=-21995.606 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=19.433 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17357.043 grad(E)=1.943 E(BOND)=559.877 E(ANGL)=239.821 | | E(DIHE)=2268.653 E(IMPR)=79.581 E(VDW )=1466.507 E(ELEC)=-21995.444 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=19.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17362.288 grad(E)=1.269 E(BOND)=560.177 E(ANGL)=240.238 | | E(DIHE)=2268.597 E(IMPR)=78.334 E(VDW )=1467.632 E(ELEC)=-22001.363 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=19.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17362.437 grad(E)=1.472 E(BOND)=560.438 E(ANGL)=240.464 | | E(DIHE)=2268.590 E(IMPR)=78.596 E(VDW )=1467.885 E(ELEC)=-22002.538 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=19.522 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17366.892 grad(E)=1.102 E(BOND)=561.229 E(ANGL)=240.713 | | E(DIHE)=2268.350 E(IMPR)=77.973 E(VDW )=1468.600 E(ELEC)=-22007.816 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=19.529 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-17367.951 grad(E)=1.590 E(BOND)=562.529 E(ANGL)=241.324 | | E(DIHE)=2268.189 E(IMPR)=78.652 E(VDW )=1469.245 E(ELEC)=-22011.917 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=19.540 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17371.396 grad(E)=2.292 E(BOND)=564.869 E(ANGL)=242.137 | | E(DIHE)=2267.885 E(IMPR)=79.016 E(VDW )=1470.727 E(ELEC)=-22019.982 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=19.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17371.960 grad(E)=1.610 E(BOND)=563.939 E(ANGL)=241.730 | | E(DIHE)=2267.958 E(IMPR)=77.954 E(VDW )=1470.281 E(ELEC)=-22017.789 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=19.543 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17375.327 grad(E)=1.707 E(BOND)=564.619 E(ANGL)=241.721 | | E(DIHE)=2267.628 E(IMPR)=77.849 E(VDW )=1471.429 E(ELEC)=-22022.543 | | E(HARM)=0.000 E(CDIH)=4.407 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17375.416 grad(E)=1.455 E(BOND)=564.421 E(ANGL)=241.655 | | E(DIHE)=2267.669 E(IMPR)=77.505 E(VDW )=1471.257 E(ELEC)=-22021.890 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=19.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17378.861 grad(E)=1.137 E(BOND)=564.232 E(ANGL)=241.162 | | E(DIHE)=2267.405 E(IMPR)=76.831 E(VDW )=1472.238 E(ELEC)=-22024.739 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=19.592 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-17379.041 grad(E)=1.402 E(BOND)=564.383 E(ANGL)=241.139 | | E(DIHE)=2267.335 E(IMPR)=77.086 E(VDW )=1472.541 E(ELEC)=-22025.552 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=19.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17381.827 grad(E)=1.456 E(BOND)=565.071 E(ANGL)=240.837 | | E(DIHE)=2267.281 E(IMPR)=77.066 E(VDW )=1473.800 E(ELEC)=-22029.884 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=19.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17381.914 grad(E)=1.223 E(BOND)=564.876 E(ANGL)=240.826 | | E(DIHE)=2267.286 E(IMPR)=76.740 E(VDW )=1473.602 E(ELEC)=-22029.247 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=19.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17385.024 grad(E)=0.852 E(BOND)=565.165 E(ANGL)=240.793 | | E(DIHE)=2267.041 E(IMPR)=76.440 E(VDW )=1474.559 E(ELEC)=-22032.954 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=19.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17385.698 grad(E)=1.172 E(BOND)=565.887 E(ANGL)=241.124 | | E(DIHE)=2266.881 E(IMPR)=76.857 E(VDW )=1475.310 E(ELEC)=-22035.653 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=19.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17389.051 grad(E)=1.501 E(BOND)=564.686 E(ANGL)=240.763 | | E(DIHE)=2266.958 E(IMPR)=76.947 E(VDW )=1477.338 E(ELEC)=-22039.637 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=19.504 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17389.055 grad(E)=1.452 E(BOND)=564.697 E(ANGL)=240.753 | | E(DIHE)=2266.955 E(IMPR)=76.887 E(VDW )=1477.268 E(ELEC)=-22039.507 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=19.506 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17391.479 grad(E)=1.462 E(BOND)=563.876 E(ANGL)=240.125 | | E(DIHE)=2267.124 E(IMPR)=76.859 E(VDW )=1479.397 E(ELEC)=-22042.748 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=19.426 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17391.682 grad(E)=1.099 E(BOND)=563.896 E(ANGL)=240.165 | | E(DIHE)=2267.082 E(IMPR)=76.418 E(VDW )=1478.915 E(ELEC)=-22042.046 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=19.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17393.851 grad(E)=0.759 E(BOND)=563.076 E(ANGL)=239.504 | | E(DIHE)=2267.122 E(IMPR)=76.024 E(VDW )=1480.015 E(ELEC)=-22043.400 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=19.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17394.388 grad(E)=1.045 E(BOND)=562.793 E(ANGL)=239.200 | | E(DIHE)=2267.169 E(IMPR)=76.250 E(VDW )=1480.933 E(ELEC)=-22044.485 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=19.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17395.629 grad(E)=1.706 E(BOND)=563.239 E(ANGL)=238.956 | | E(DIHE)=2267.116 E(IMPR)=76.827 E(VDW )=1483.112 E(ELEC)=-22048.518 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=19.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17396.028 grad(E)=1.090 E(BOND)=562.942 E(ANGL)=238.951 | | E(DIHE)=2267.129 E(IMPR)=76.085 E(VDW )=1482.378 E(ELEC)=-22047.187 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=19.350 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17397.981 grad(E)=0.889 E(BOND)=563.709 E(ANGL)=239.217 | | E(DIHE)=2267.084 E(IMPR)=75.758 E(VDW )=1483.874 E(ELEC)=-22051.237 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=19.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17398.055 grad(E)=1.070 E(BOND)=563.976 E(ANGL)=239.344 | | E(DIHE)=2267.078 E(IMPR)=75.903 E(VDW )=1484.237 E(ELEC)=-22052.194 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=19.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17400.210 grad(E)=1.072 E(BOND)=564.764 E(ANGL)=239.459 | | E(DIHE)=2266.947 E(IMPR)=75.868 E(VDW )=1486.092 E(ELEC)=-22056.913 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=19.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17400.235 grad(E)=1.193 E(BOND)=564.910 E(ANGL)=239.508 | | E(DIHE)=2266.933 E(IMPR)=76.001 E(VDW )=1486.321 E(ELEC)=-22057.479 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=19.223 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17402.111 grad(E)=1.224 E(BOND)=565.529 E(ANGL)=239.098 | | E(DIHE)=2266.802 E(IMPR)=76.271 E(VDW )=1488.521 E(ELEC)=-22061.850 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=19.167 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17402.148 grad(E)=1.065 E(BOND)=565.406 E(ANGL)=239.117 | | E(DIHE)=2266.816 E(IMPR)=76.060 E(VDW )=1488.246 E(ELEC)=-22061.318 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=19.173 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17404.103 grad(E)=0.756 E(BOND)=565.376 E(ANGL)=238.637 | | E(DIHE)=2266.798 E(IMPR)=75.719 E(VDW )=1489.939 E(ELEC)=-22064.027 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=19.138 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17404.272 grad(E)=0.966 E(BOND)=565.527 E(ANGL)=238.557 | | E(DIHE)=2266.797 E(IMPR)=75.880 E(VDW )=1490.622 E(ELEC)=-22065.090 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=19.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17405.777 grad(E)=1.177 E(BOND)=565.739 E(ANGL)=238.549 | | E(DIHE)=2266.635 E(IMPR)=76.152 E(VDW )=1492.781 E(ELEC)=-22069.013 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=19.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17405.805 grad(E)=1.030 E(BOND)=565.673 E(ANGL)=238.528 | | E(DIHE)=2266.653 E(IMPR)=75.981 E(VDW )=1492.519 E(ELEC)=-22068.545 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=19.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17407.765 grad(E)=0.703 E(BOND)=566.256 E(ANGL)=238.873 | | E(DIHE)=2266.571 E(IMPR)=75.532 E(VDW )=1494.392 E(ELEC)=-22072.748 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=19.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17407.929 grad(E)=0.890 E(BOND)=566.652 E(ANGL)=239.115 | | E(DIHE)=2266.546 E(IMPR)=75.637 E(VDW )=1495.134 E(ELEC)=-22074.368 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=19.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17409.899 grad(E)=0.795 E(BOND)=566.807 E(ANGL)=239.431 | | E(DIHE)=2266.641 E(IMPR)=75.356 E(VDW )=1497.167 E(ELEC)=-22078.664 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=19.009 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-17410.026 grad(E)=1.014 E(BOND)=566.997 E(ANGL)=239.631 | | E(DIHE)=2266.675 E(IMPR)=75.519 E(VDW )=1497.848 E(ELEC)=-22080.064 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=19.007 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17410.810 grad(E)=1.730 E(BOND)=566.851 E(ANGL)=239.521 | | E(DIHE)=2266.832 E(IMPR)=76.328 E(VDW )=1500.760 E(ELEC)=-22084.477 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=19.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17411.316 grad(E)=0.990 E(BOND)=566.787 E(ANGL)=239.480 | | E(DIHE)=2266.768 E(IMPR)=75.439 E(VDW )=1499.622 E(ELEC)=-22082.780 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=19.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17412.856 grad(E)=0.721 E(BOND)=566.136 E(ANGL)=238.886 | | E(DIHE)=2266.798 E(IMPR)=75.194 E(VDW )=1501.477 E(ELEC)=-22084.727 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=19.060 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17412.961 grad(E)=0.906 E(BOND)=566.010 E(ANGL)=238.749 | | E(DIHE)=2266.811 E(IMPR)=75.351 E(VDW )=1502.118 E(ELEC)=-22085.386 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=19.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17414.451 grad(E)=0.867 E(BOND)=565.537 E(ANGL)=238.263 | | E(DIHE)=2266.875 E(IMPR)=75.225 E(VDW )=1504.244 E(ELEC)=-22088.026 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=19.107 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17414.461 grad(E)=0.940 E(BOND)=565.523 E(ANGL)=238.237 | | E(DIHE)=2266.882 E(IMPR)=75.286 E(VDW )=1504.435 E(ELEC)=-22088.258 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=19.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17415.688 grad(E)=1.006 E(BOND)=565.663 E(ANGL)=238.140 | | E(DIHE)=2267.012 E(IMPR)=75.282 E(VDW )=1506.774 E(ELEC)=-22092.062 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=19.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17415.730 grad(E)=0.839 E(BOND)=565.598 E(ANGL)=238.124 | | E(DIHE)=2266.990 E(IMPR)=75.134 E(VDW )=1506.408 E(ELEC)=-22091.476 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=19.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17416.985 grad(E)=0.657 E(BOND)=565.921 E(ANGL)=238.170 | | E(DIHE)=2267.049 E(IMPR)=74.928 E(VDW )=1507.958 E(ELEC)=-22094.522 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=19.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17417.063 grad(E)=0.824 E(BOND)=566.100 E(ANGL)=238.237 | | E(DIHE)=2267.070 E(IMPR)=75.042 E(VDW )=1508.458 E(ELEC)=-22095.490 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=19.159 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17418.114 grad(E)=1.016 E(BOND)=566.547 E(ANGL)=238.004 | | E(DIHE)=2267.258 E(IMPR)=75.091 E(VDW )=1510.473 E(ELEC)=-22099.004 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=19.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17418.150 grad(E)=0.850 E(BOND)=566.442 E(ANGL)=238.016 | | E(DIHE)=2267.228 E(IMPR)=74.952 E(VDW )=1510.158 E(ELEC)=-22098.463 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=19.184 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17419.556 grad(E)=0.580 E(BOND)=566.624 E(ANGL)=237.563 | | E(DIHE)=2267.145 E(IMPR)=74.724 E(VDW )=1511.951 E(ELEC)=-22101.076 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=19.206 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17419.688 grad(E)=0.740 E(BOND)=566.826 E(ANGL)=237.462 | | E(DIHE)=2267.115 E(IMPR)=74.845 E(VDW )=1512.707 E(ELEC)=-22102.156 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=19.216 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17421.155 grad(E)=0.648 E(BOND)=566.941 E(ANGL)=237.331 | | E(DIHE)=2266.997 E(IMPR)=74.649 E(VDW )=1514.732 E(ELEC)=-22105.339 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=19.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17421.261 grad(E)=0.836 E(BOND)=567.111 E(ANGL)=237.366 | | E(DIHE)=2266.960 E(IMPR)=74.755 E(VDW )=1515.457 E(ELEC)=-22106.456 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=19.218 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-17421.564 grad(E)=1.691 E(BOND)=567.973 E(ANGL)=238.006 | | E(DIHE)=2266.938 E(IMPR)=75.724 E(VDW )=1518.289 E(ELEC)=-22112.033 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=19.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17422.131 grad(E)=0.857 E(BOND)=567.491 E(ANGL)=237.653 | | E(DIHE)=2266.944 E(IMPR)=74.773 E(VDW )=1517.012 E(ELEC)=-22109.544 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=19.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17423.266 grad(E)=0.578 E(BOND)=567.890 E(ANGL)=237.982 | | E(DIHE)=2266.978 E(IMPR)=74.665 E(VDW )=1518.599 E(ELEC)=-22112.892 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=19.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17423.382 grad(E)=0.740 E(BOND)=568.173 E(ANGL)=238.196 | | E(DIHE)=2266.998 E(IMPR)=74.800 E(VDW )=1519.302 E(ELEC)=-22114.352 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=19.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17424.448 grad(E)=0.697 E(BOND)=568.280 E(ANGL)=238.184 | | E(DIHE)=2266.941 E(IMPR)=74.847 E(VDW )=1521.035 E(ELEC)=-22117.219 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=19.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17424.471 grad(E)=0.804 E(BOND)=568.333 E(ANGL)=238.202 | | E(DIHE)=2266.934 E(IMPR)=74.949 E(VDW )=1521.328 E(ELEC)=-22117.696 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=19.168 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17425.628 grad(E)=0.742 E(BOND)=568.127 E(ANGL)=237.899 | | E(DIHE)=2266.786 E(IMPR)=75.098 E(VDW )=1523.498 E(ELEC)=-22120.523 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=19.147 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17425.633 grad(E)=0.790 E(BOND)=568.130 E(ANGL)=237.889 | | E(DIHE)=2266.777 E(IMPR)=75.150 E(VDW )=1523.646 E(ELEC)=-22120.714 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=19.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17426.902 grad(E)=0.670 E(BOND)=567.910 E(ANGL)=237.321 | | E(DIHE)=2266.748 E(IMPR)=75.182 E(VDW )=1525.979 E(ELEC)=-22123.548 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=19.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17426.924 grad(E)=0.761 E(BOND)=567.920 E(ANGL)=237.262 | | E(DIHE)=2266.747 E(IMPR)=75.275 E(VDW )=1526.333 E(ELEC)=-22123.971 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=19.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17427.956 grad(E)=0.984 E(BOND)=568.103 E(ANGL)=237.163 | | E(DIHE)=2266.717 E(IMPR)=75.443 E(VDW )=1528.892 E(ELEC)=-22127.767 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=19.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17427.976 grad(E)=0.859 E(BOND)=568.049 E(ANGL)=237.152 | | E(DIHE)=2266.720 E(IMPR)=75.337 E(VDW )=1528.577 E(ELEC)=-22127.305 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=19.100 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17428.919 grad(E)=0.719 E(BOND)=568.319 E(ANGL)=237.366 | | E(DIHE)=2266.598 E(IMPR)=75.326 E(VDW )=1530.824 E(ELEC)=-22130.826 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=19.079 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17428.929 grad(E)=0.647 E(BOND)=568.273 E(ANGL)=237.332 | | E(DIHE)=2266.609 E(IMPR)=75.266 E(VDW )=1530.610 E(ELEC)=-22130.495 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=19.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17429.743 grad(E)=0.506 E(BOND)=568.028 E(ANGL)=237.321 | | E(DIHE)=2266.520 E(IMPR)=75.145 E(VDW )=1531.746 E(ELEC)=-22131.966 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=19.063 | | 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= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-17430.020 grad(E)=0.780 E(BOND)=567.958 E(ANGL)=237.423 | | E(DIHE)=2266.435 E(IMPR)=75.252 E(VDW )=1532.915 E(ELEC)=-22133.455 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=19.045 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17430.376 grad(E)=1.252 E(BOND)=567.636 E(ANGL)=237.538 | | E(DIHE)=2266.344 E(IMPR)=75.491 E(VDW )=1535.318 E(ELEC)=-22136.105 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=18.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-17430.672 grad(E)=0.679 E(BOND)=567.708 E(ANGL)=237.450 | | E(DIHE)=2266.379 E(IMPR)=75.067 E(VDW )=1534.344 E(ELEC)=-22135.041 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=19.016 | | 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= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-17431.446 grad(E)=0.497 E(BOND)=567.430 E(ANGL)=237.292 | | E(DIHE)=2266.385 E(IMPR)=74.989 E(VDW )=1535.399 E(ELEC)=-22136.313 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=18.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17431.811 grad(E)=0.726 E(BOND)=567.283 E(ANGL)=237.229 | | E(DIHE)=2266.398 E(IMPR)=75.141 E(VDW )=1536.794 E(ELEC)=-22137.969 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=18.951 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17432.471 grad(E)=1.064 E(BOND)=567.826 E(ANGL)=237.025 | | E(DIHE)=2266.508 E(IMPR)=75.522 E(VDW )=1539.182 E(ELEC)=-22141.787 | | E(HARM)=0.000 E(CDIH)=4.365 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17432.613 grad(E)=0.718 E(BOND)=567.611 E(ANGL)=237.050 | | E(DIHE)=2266.474 E(IMPR)=75.173 E(VDW )=1538.468 E(ELEC)=-22140.659 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=18.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17433.645 grad(E)=0.493 E(BOND)=568.376 E(ANGL)=236.871 | | E(DIHE)=2266.599 E(IMPR)=75.121 E(VDW )=1539.979 E(ELEC)=-22143.861 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=18.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17433.755 grad(E)=0.639 E(BOND)=568.837 E(ANGL)=236.867 | | E(DIHE)=2266.657 E(IMPR)=75.239 E(VDW )=1540.666 E(ELEC)=-22145.295 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=18.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17434.684 grad(E)=0.681 E(BOND)=569.224 E(ANGL)=236.491 | | E(DIHE)=2266.786 E(IMPR)=75.290 E(VDW )=1542.406 E(ELEC)=-22148.170 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=18.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17434.685 grad(E)=0.706 E(BOND)=569.246 E(ANGL)=236.483 | | E(DIHE)=2266.791 E(IMPR)=75.310 E(VDW )=1542.470 E(ELEC)=-22148.275 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=18.819 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17435.489 grad(E)=0.809 E(BOND)=569.329 E(ANGL)=235.980 | | E(DIHE)=2266.831 E(IMPR)=75.442 E(VDW )=1544.267 E(ELEC)=-22150.623 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=18.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17435.504 grad(E)=0.708 E(BOND)=569.293 E(ANGL)=236.022 | | E(DIHE)=2266.826 E(IMPR)=75.363 E(VDW )=1544.051 E(ELEC)=-22150.345 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=18.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17436.304 grad(E)=0.633 E(BOND)=569.181 E(ANGL)=235.695 | | E(DIHE)=2266.858 E(IMPR)=75.259 E(VDW )=1545.782 E(ELEC)=-22152.380 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=18.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17436.305 grad(E)=0.622 E(BOND)=569.179 E(ANGL)=235.699 | | E(DIHE)=2266.858 E(IMPR)=75.253 E(VDW )=1545.752 E(ELEC)=-22152.345 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=18.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17437.103 grad(E)=0.557 E(BOND)=569.247 E(ANGL)=235.761 | | E(DIHE)=2266.838 E(IMPR)=75.183 E(VDW )=1547.137 E(ELEC)=-22154.619 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=18.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17437.172 grad(E)=0.737 E(BOND)=569.339 E(ANGL)=235.830 | | E(DIHE)=2266.831 E(IMPR)=75.278 E(VDW )=1547.684 E(ELEC)=-22155.507 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=18.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17437.780 grad(E)=0.905 E(BOND)=569.630 E(ANGL)=236.160 | | E(DIHE)=2266.765 E(IMPR)=75.423 E(VDW )=1549.611 E(ELEC)=-22158.835 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=18.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-17437.839 grad(E)=0.675 E(BOND)=569.531 E(ANGL)=236.061 | | E(DIHE)=2266.779 E(IMPR)=75.251 E(VDW )=1549.165 E(ELEC)=-22158.071 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=18.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17438.645 grad(E)=0.478 E(BOND)=569.319 E(ANGL)=236.092 | | E(DIHE)=2266.669 E(IMPR)=75.215 E(VDW )=1550.413 E(ELEC)=-22159.852 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=19.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17438.842 grad(E)=0.666 E(BOND)=569.281 E(ANGL)=236.203 | | E(DIHE)=2266.585 E(IMPR)=75.392 E(VDW )=1551.420 E(ELEC)=-22161.268 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=19.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17439.285 grad(E)=1.107 E(BOND)=568.632 E(ANGL)=235.959 | | E(DIHE)=2266.478 E(IMPR)=75.932 E(VDW )=1553.551 E(ELEC)=-22163.430 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=19.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17439.474 grad(E)=0.677 E(BOND)=568.804 E(ANGL)=236.006 | | E(DIHE)=2266.513 E(IMPR)=75.502 E(VDW )=1552.792 E(ELEC)=-22162.669 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=19.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17440.245 grad(E)=0.494 E(BOND)=568.366 E(ANGL)=235.605 | | E(DIHE)=2266.616 E(IMPR)=75.443 E(VDW )=1554.058 E(ELEC)=-22163.907 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=19.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17440.284 grad(E)=0.605 E(BOND)=568.289 E(ANGL)=235.521 | | E(DIHE)=2266.647 E(IMPR)=75.520 E(VDW )=1554.417 E(ELEC)=-22164.254 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=19.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17441.010 grad(E)=0.558 E(BOND)=568.334 E(ANGL)=235.275 | | E(DIHE)=2266.777 E(IMPR)=75.488 E(VDW )=1555.653 E(ELEC)=-22166.126 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=19.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17441.023 grad(E)=0.636 E(BOND)=568.365 E(ANGL)=235.253 | | E(DIHE)=2266.798 E(IMPR)=75.537 E(VDW )=1555.843 E(ELEC)=-22166.411 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=19.238 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17441.697 grad(E)=0.690 E(BOND)=568.886 E(ANGL)=235.260 | | E(DIHE)=2266.836 E(IMPR)=75.613 E(VDW )=1557.307 E(ELEC)=-22169.219 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=19.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17441.702 grad(E)=0.631 E(BOND)=568.830 E(ANGL)=235.251 | | E(DIHE)=2266.833 E(IMPR)=75.568 E(VDW )=1557.186 E(ELEC)=-22168.988 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=19.285 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17442.505 grad(E)=0.509 E(BOND)=569.203 E(ANGL)=235.168 | | E(DIHE)=2266.846 E(IMPR)=75.390 E(VDW )=1558.546 E(ELEC)=-22171.308 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=19.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17442.542 grad(E)=0.621 E(BOND)=569.352 E(ANGL)=235.176 | | E(DIHE)=2266.851 E(IMPR)=75.431 E(VDW )=1558.910 E(ELEC)=-22171.921 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=19.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17443.093 grad(E)=0.947 E(BOND)=569.367 E(ANGL)=234.932 | | E(DIHE)=2266.786 E(IMPR)=75.554 E(VDW )=1560.632 E(ELEC)=-22174.069 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=19.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17443.156 grad(E)=0.701 E(BOND)=569.325 E(ANGL)=234.966 | | E(DIHE)=2266.801 E(IMPR)=75.397 E(VDW )=1560.210 E(ELEC)=-22173.548 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=19.382 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.782 grad(E)=0.539 E(BOND)=569.314 E(ANGL)=234.740 | | E(DIHE)=2266.726 E(IMPR)=75.339 E(VDW )=1561.454 E(ELEC)=-22175.084 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=19.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17443.782 grad(E)=0.549 E(BOND)=569.316 E(ANGL)=234.737 | | E(DIHE)=2266.725 E(IMPR)=75.345 E(VDW )=1561.478 E(ELEC)=-22175.113 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=19.425 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17444.358 grad(E)=0.393 E(BOND)=569.377 E(ANGL)=234.577 | | E(DIHE)=2266.718 E(IMPR)=75.223 E(VDW )=1562.241 E(ELEC)=-22176.245 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=19.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-17444.569 grad(E)=0.557 E(BOND)=569.572 E(ANGL)=234.487 | | E(DIHE)=2266.714 E(IMPR)=75.267 E(VDW )=1563.071 E(ELEC)=-22177.458 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=19.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17444.872 grad(E)=1.016 E(BOND)=570.154 E(ANGL)=234.817 | | E(DIHE)=2266.622 E(IMPR)=75.514 E(VDW )=1564.689 E(ELEC)=-22180.428 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=19.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17445.056 grad(E)=0.594 E(BOND)=569.880 E(ANGL)=234.658 | | E(DIHE)=2266.656 E(IMPR)=75.215 E(VDW )=1564.068 E(ELEC)=-22179.298 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=19.493 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17445.671 grad(E)=0.427 E(BOND)=570.146 E(ANGL)=234.795 | | E(DIHE)=2266.513 E(IMPR)=75.196 E(VDW )=1565.056 E(ELEC)=-22181.093 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=19.483 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17445.717 grad(E)=0.538 E(BOND)=570.291 E(ANGL)=234.874 | | E(DIHE)=2266.463 E(IMPR)=75.274 E(VDW )=1565.410 E(ELEC)=-22181.731 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=19.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17446.266 grad(E)=0.613 E(BOND)=570.247 E(ANGL)=234.662 | | E(DIHE)=2266.385 E(IMPR)=75.351 E(VDW )=1566.455 E(ELEC)=-22183.005 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=19.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17446.266 grad(E)=0.620 E(BOND)=570.247 E(ANGL)=234.661 | | E(DIHE)=2266.384 E(IMPR)=75.355 E(VDW )=1566.467 E(ELEC)=-22183.019 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=19.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17446.860 grad(E)=0.471 E(BOND)=570.080 E(ANGL)=234.390 | | E(DIHE)=2266.288 E(IMPR)=75.325 E(VDW )=1567.483 E(ELEC)=-22184.019 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=19.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17446.864 grad(E)=0.509 E(BOND)=570.078 E(ANGL)=234.373 | | E(DIHE)=2266.279 E(IMPR)=75.349 E(VDW )=1567.575 E(ELEC)=-22184.108 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=19.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17447.432 grad(E)=0.394 E(BOND)=569.981 E(ANGL)=234.421 | | E(DIHE)=2266.234 E(IMPR)=75.200 E(VDW )=1568.226 E(ELEC)=-22185.061 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=19.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-17447.548 grad(E)=0.563 E(BOND)=569.998 E(ANGL)=234.509 | | E(DIHE)=2266.206 E(IMPR)=75.223 E(VDW )=1568.687 E(ELEC)=-22185.724 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=19.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17448.042 grad(E)=0.818 E(BOND)=570.279 E(ANGL)=234.981 | | E(DIHE)=2266.111 E(IMPR)=75.175 E(VDW )=1569.768 E(ELEC)=-22187.843 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=19.249 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17448.083 grad(E)=0.630 E(BOND)=570.189 E(ANGL)=234.859 | | E(DIHE)=2266.131 E(IMPR)=75.091 E(VDW )=1569.531 E(ELEC)=-22187.384 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=19.268 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17448.569 grad(E)=0.595 E(BOND)=570.469 E(ANGL)=235.173 | | E(DIHE)=2266.060 E(IMPR)=75.016 E(VDW )=1570.371 E(ELEC)=-22189.078 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=19.190 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17448.573 grad(E)=0.542 E(BOND)=570.437 E(ANGL)=235.141 | | E(DIHE)=2266.065 E(IMPR)=74.992 E(VDW )=1570.299 E(ELEC)=-22188.935 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=19.197 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17449.084 grad(E)=0.370 E(BOND)=570.456 E(ANGL)=235.100 | | E(DIHE)=2266.088 E(IMPR)=74.823 E(VDW )=1570.873 E(ELEC)=-22189.792 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=19.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17449.202 grad(E)=0.494 E(BOND)=570.554 E(ANGL)=235.119 | | E(DIHE)=2266.108 E(IMPR)=74.817 E(VDW )=1571.317 E(ELEC)=-22190.443 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=19.111 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17449.684 grad(E)=0.621 E(BOND)=570.432 E(ANGL)=234.934 | | E(DIHE)=2266.249 E(IMPR)=74.758 E(VDW )=1572.069 E(ELEC)=-22191.398 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=19.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17449.687 grad(E)=0.568 E(BOND)=570.432 E(ANGL)=234.943 | | E(DIHE)=2266.237 E(IMPR)=74.736 E(VDW )=1572.006 E(ELEC)=-22191.319 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=19.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17450.191 grad(E)=0.455 E(BOND)=570.447 E(ANGL)=234.965 | | E(DIHE)=2266.296 E(IMPR)=74.600 E(VDW )=1572.715 E(ELEC)=-22192.487 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=19.068 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17450.191 grad(E)=0.471 E(BOND)=570.452 E(ANGL)=234.969 | | E(DIHE)=2266.299 E(IMPR)=74.605 E(VDW )=1572.742 E(ELEC)=-22192.531 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=19.068 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17450.639 grad(E)=0.426 E(BOND)=570.722 E(ANGL)=235.044 | | E(DIHE)=2266.332 E(IMPR)=74.619 E(VDW )=1573.259 E(ELEC)=-22193.921 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=19.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17450.678 grad(E)=0.562 E(BOND)=570.864 E(ANGL)=235.097 | | E(DIHE)=2266.346 E(IMPR)=74.698 E(VDW )=1573.466 E(ELEC)=-22194.469 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=19.079 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17451.062 grad(E)=0.591 E(BOND)=571.367 E(ANGL)=235.172 | | E(DIHE)=2266.465 E(IMPR)=74.737 E(VDW )=1574.171 E(ELEC)=-22196.358 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=19.107 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17451.080 grad(E)=0.480 E(BOND)=571.262 E(ANGL)=235.148 | | E(DIHE)=2266.444 E(IMPR)=74.675 E(VDW )=1574.046 E(ELEC)=-22196.029 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=19.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17451.497 grad(E)=0.353 E(BOND)=571.237 E(ANGL)=234.920 | | E(DIHE)=2266.468 E(IMPR)=74.698 E(VDW )=1574.482 E(ELEC)=-22196.705 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=19.132 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17451.595 grad(E)=0.496 E(BOND)=571.283 E(ANGL)=234.785 | | E(DIHE)=2266.489 E(IMPR)=74.823 E(VDW )=1574.824 E(ELEC)=-22197.227 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=19.155 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17451.875 grad(E)=0.807 E(BOND)=570.954 E(ANGL)=234.346 | | E(DIHE)=2266.533 E(IMPR)=75.119 E(VDW )=1575.548 E(ELEC)=-22197.808 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=19.213 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17451.949 grad(E)=0.533 E(BOND)=571.029 E(ANGL)=234.465 | | E(DIHE)=2266.518 E(IMPR)=74.917 E(VDW )=1575.319 E(ELEC)=-22197.627 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=19.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17452.351 grad(E)=0.411 E(BOND)=570.708 E(ANGL)=234.282 | | E(DIHE)=2266.554 E(IMPR)=74.862 E(VDW )=1575.831 E(ELEC)=-22198.007 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=19.232 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17452.358 grad(E)=0.466 E(BOND)=570.671 E(ANGL)=234.261 | | E(DIHE)=2266.560 E(IMPR)=74.886 E(VDW )=1575.912 E(ELEC)=-22198.066 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=19.238 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17452.781 grad(E)=0.346 E(BOND)=570.611 E(ANGL)=234.347 | | E(DIHE)=2266.541 E(IMPR)=74.758 E(VDW )=1576.364 E(ELEC)=-22198.829 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=19.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17452.842 grad(E)=0.465 E(BOND)=570.627 E(ANGL)=234.427 | | E(DIHE)=2266.532 E(IMPR)=74.768 E(VDW )=1576.618 E(ELEC)=-22199.251 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=19.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17453.221 grad(E)=0.627 E(BOND)=570.875 E(ANGL)=234.628 | | E(DIHE)=2266.553 E(IMPR)=74.700 E(VDW )=1577.198 E(ELEC)=-22200.686 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=19.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17453.240 grad(E)=0.509 E(BOND)=570.813 E(ANGL)=234.581 | | E(DIHE)=2266.549 E(IMPR)=74.658 E(VDW )=1577.093 E(ELEC)=-22200.431 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=19.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17453.667 grad(E)=0.389 E(BOND)=570.855 E(ANGL)=234.719 | | E(DIHE)=2266.526 E(IMPR)=74.447 E(VDW )=1577.538 E(ELEC)=-22201.328 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=19.359 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17453.669 grad(E)=0.416 E(BOND)=570.866 E(ANGL)=234.735 | | E(DIHE)=2266.525 E(IMPR)=74.446 E(VDW )=1577.574 E(ELEC)=-22201.399 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=19.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17454.031 grad(E)=0.410 E(BOND)=570.574 E(ANGL)=234.703 | | E(DIHE)=2266.452 E(IMPR)=74.374 E(VDW )=1577.811 E(ELEC)=-22201.556 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=19.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17454.055 grad(E)=0.526 E(BOND)=570.502 E(ANGL)=234.707 | | E(DIHE)=2266.429 E(IMPR)=74.403 E(VDW )=1577.891 E(ELEC)=-22201.607 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=19.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17454.374 grad(E)=0.509 E(BOND)=570.382 E(ANGL)=234.716 | | E(DIHE)=2266.322 E(IMPR)=74.360 E(VDW )=1578.168 E(ELEC)=-22201.974 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=19.410 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17454.384 grad(E)=0.426 E(BOND)=570.388 E(ANGL)=234.708 | | E(DIHE)=2266.338 E(IMPR)=74.329 E(VDW )=1578.126 E(ELEC)=-22201.920 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=19.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17454.693 grad(E)=0.329 E(BOND)=570.559 E(ANGL)=234.735 | | E(DIHE)=2266.310 E(IMPR)=74.318 E(VDW )=1578.277 E(ELEC)=-22202.560 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=19.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17454.779 grad(E)=0.479 E(BOND)=570.758 E(ANGL)=234.791 | | E(DIHE)=2266.289 E(IMPR)=74.402 E(VDW )=1578.412 E(ELEC)=-22203.117 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=19.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17455.044 grad(E)=0.615 E(BOND)=571.305 E(ANGL)=234.982 | | E(DIHE)=2266.285 E(IMPR)=74.492 E(VDW )=1578.680 E(ELEC)=-22204.491 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=19.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17455.076 grad(E)=0.447 E(BOND)=571.152 E(ANGL)=234.923 | | E(DIHE)=2266.286 E(IMPR)=74.404 E(VDW )=1578.613 E(ELEC)=-22204.152 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=19.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17455.409 grad(E)=0.319 E(BOND)=571.268 E(ANGL)=234.936 | | E(DIHE)=2266.321 E(IMPR)=74.285 E(VDW )=1578.797 E(ELEC)=-22204.706 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=19.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17455.453 grad(E)=0.415 E(BOND)=571.365 E(ANGL)=234.964 | | E(DIHE)=2266.342 E(IMPR)=74.287 E(VDW )=1578.895 E(ELEC)=-22204.993 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=19.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17455.789 grad(E)=0.452 E(BOND)=571.248 E(ANGL)=234.732 | | E(DIHE)=2266.389 E(IMPR)=74.182 E(VDW )=1579.060 E(ELEC)=-22205.080 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=19.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17455.789 grad(E)=0.456 E(BOND)=571.247 E(ANGL)=234.730 | | E(DIHE)=2266.389 E(IMPR)=74.183 E(VDW )=1579.062 E(ELEC)=-22205.081 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=19.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17456.100 grad(E)=0.463 E(BOND)=571.222 E(ANGL)=234.437 | | E(DIHE)=2266.341 E(IMPR)=74.169 E(VDW )=1579.207 E(ELEC)=-22205.164 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=19.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17456.101 grad(E)=0.429 E(BOND)=571.219 E(ANGL)=234.455 | | E(DIHE)=2266.344 E(IMPR)=74.155 E(VDW )=1579.197 E(ELEC)=-22205.159 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=19.396 | | E(COUP)=0.000 E(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 =-17456.439 grad(E)=0.311 E(BOND)=571.328 E(ANGL)=234.309 | | E(DIHE)=2266.352 E(IMPR)=74.086 E(VDW )=1579.290 E(ELEC)=-22205.501 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=19.388 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17456.466 grad(E)=0.387 E(BOND)=571.399 E(ANGL)=234.272 | | E(DIHE)=2266.357 E(IMPR)=74.106 E(VDW )=1579.327 E(ELEC)=-22205.628 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=19.386 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17456.776 grad(E)=0.457 E(BOND)=571.616 E(ANGL)=234.538 | | E(DIHE)=2266.299 E(IMPR)=74.128 E(VDW )=1579.355 E(ELEC)=-22206.381 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=19.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17456.776 grad(E)=0.459 E(BOND)=571.617 E(ANGL)=234.540 | | E(DIHE)=2266.299 E(IMPR)=74.129 E(VDW )=1579.355 E(ELEC)=-22206.385 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=19.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17457.036 grad(E)=0.448 E(BOND)=571.643 E(ANGL)=234.843 | | E(DIHE)=2266.142 E(IMPR)=74.137 E(VDW )=1579.394 E(ELEC)=-22206.842 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=19.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17457.043 grad(E)=0.385 E(BOND)=571.631 E(ANGL)=234.795 | | E(DIHE)=2266.164 E(IMPR)=74.109 E(VDW )=1579.389 E(ELEC)=-22206.779 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=19.388 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17457.289 grad(E)=0.345 E(BOND)=571.353 E(ANGL)=234.716 | | E(DIHE)=2266.112 E(IMPR)=74.131 E(VDW )=1579.369 E(ELEC)=-22206.636 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=19.391 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17457.315 grad(E)=0.463 E(BOND)=571.248 E(ANGL)=234.693 | | E(DIHE)=2266.089 E(IMPR)=74.191 E(VDW )=1579.361 E(ELEC)=-22206.572 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=19.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 703 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.110 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.200 E(NOE)= 2.002 NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 1 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 1 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.666 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.116 E(NOE)= 0.669 ========== spectrum 1 restraint 79 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.722 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.051 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.101 E(NOE)= 0.510 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.633 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.113 E(NOE)= 0.640 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.482 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.182 E(NOE)= 1.649 ========== spectrum 1 restraint 211 ========== set-i-atoms 53 ARG HB2 set-j-atoms 65 VAL HN R= 4.939 NOE= 0.00 (- 0.00/+ 4.76) Delta= -0.179 E(NOE)= 1.593 ========== spectrum 1 restraint 219 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD2 R= 4.687 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.117 E(NOE)= 0.683 ========== spectrum 1 restraint 560 ========== set-i-atoms 20 LYS HB1 set-j-atoms 21 SER HN R= 4.194 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.154 E(NOE)= 1.182 ========== spectrum 1 restraint 578 ========== set-i-atoms 33 PRO HB1 set-j-atoms 34 ALA HN R= 3.472 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.112 E(NOE)= 0.633 ========== spectrum 1 restraint 612 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.005 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.115 E(NOE)= 0.662 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.351 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.121 E(NOE)= 0.735 ========== spectrum 1 restraint 664 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.653 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.143 E(NOE)= 1.021 ========== spectrum 1 restraint 673 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.060 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.110 E(NOE)= 0.608 ========== spectrum 1 restraint 703 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.110 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.200 E(NOE)= 2.002 ========== spectrum 1 restraint 1044 ========== set-i-atoms 33 PRO HD1 set-j-atoms 56 LYS HE1 R= 6.932 NOE= 0.00 (- 0.00/+ 6.82) Delta= -0.112 E(NOE)= 0.628 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 15 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 15 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 15.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.173129E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.699 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.698608 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 C | 34 N ) 1.272 1.329 -0.057 0.814 250.000 ( 56 C | 57 N ) 1.267 1.329 -0.062 0.961 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188375E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 CE | 11 NZ | 11 HZ1 ) 114.967 109.469 5.498 0.460 50.000 ( 11 HZ2 | 11 NZ | 11 HZ3 ) 103.065 108.199 -5.135 0.402 50.000 ( 17 N | 17 CA | 17 CB ) 115.840 110.476 5.364 2.191 250.000 ( 20 CA | 20 CB | 20 HB1 ) 103.545 109.283 -5.738 0.501 50.000 ( 22 N | 22 CA | 22 C ) 105.457 111.140 -5.682 2.459 250.000 ( 32 N | 32 CA | 32 HA ) 102.868 108.051 -5.183 0.409 50.000 ( 32 HA | 32 CA | 32 C ) 103.947 108.991 -5.045 0.388 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.172 120.002 -5.830 0.518 50.000 ( 53 CA | 53 CB | 53 HB1 ) 102.980 109.283 -6.303 0.605 50.000 ( 53 CA | 53 CB | 53 HB2 ) 116.032 109.283 6.749 0.694 50.000 ( 53 HB1 | 53 CB | 53 HB2 ) 103.120 109.407 -6.288 0.602 50.000 ( 56 CD | 56 CE | 56 HE1 ) 114.262 108.724 5.539 0.467 50.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.258 120.002 -5.744 0.502 50.000 ( 66 N | 66 CA | 66 C ) 106.336 112.500 -6.164 2.893 250.000 ( 99 CD2 | 99 NE2 | 99 HE2 ) 119.615 125.505 -5.891 0.529 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.093 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09276 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -174.186 180.000 -5.814 1.030 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 174.057 180.000 5.943 1.076 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 171.271 180.000 8.729 2.321 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.280 180.000 -6.720 1.376 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) 174.702 180.000 5.298 0.855 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -170.917 180.000 -9.083 2.513 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.738 180.000 5.262 0.844 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 170.538 180.000 9.462 2.727 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 170.515 180.000 9.485 2.741 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -174.195 180.000 -5.805 1.027 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.231 180.000 5.769 1.014 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -174.782 180.000 -5.218 0.829 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.184 180.000 5.816 1.031 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -174.738 180.000 -5.262 0.843 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -170.942 180.000 -9.058 2.499 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -169.331 180.000 -10.669 3.467 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.134 180.000 6.866 1.436 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -172.567 180.000 -7.433 1.683 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -172.150 180.000 -7.850 1.877 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) -170.945 180.000 -9.055 2.498 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -173.044 180.000 -6.956 1.474 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 21 RMS deviation= 1.433 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.43254 (real) X-PLOR> evaluate ($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 4875 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4875 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 178599 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3655.119 grad(E)=2.734 E(BOND)=57.253 E(ANGL)=193.715 | | E(DIHE)=453.218 E(IMPR)=74.191 E(VDW )=-474.559 E(ELEC)=-3982.611 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=19.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4875 ASSFIL: file /u/volkman/at1g16640/9valid/9/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= 4875 current= 0 HEAP: maximum use= 2461019 current use= 822672 X-PLOR: total CPU time= 894.1100 s X-PLOR: entry time at 09:23:11 28-Dec-04 X-PLOR: exit time at 09:38:06 28-Dec-04