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 10:24:10 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_20.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_20.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_20.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_20.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9d/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 01:57:29 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/9d/analyzed_input/analyzed_20.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 6715.12 COOR>REMARK E-NOE_restraints: 39.4657 COOR>REMARK E-CDIH_restraints: 5.21838 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.441637E-02 COOR>REMARK RMS-CDIH_restraints: 0.771248 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 1 6 20 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:59:14 created by user: COOR>ATOM 1 HA MET 1 1.525 -0.575 -1.975 1.00 0.00 COOR>ATOM 2 CB MET 1 2.226 1.437 -1.750 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 42.909000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.836000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 26.875000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -11.720000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 16.746000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -12.736000 X-PLOR>evaluate ($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= 1725(MAXA= 36000) NBOND= 1733(MAXB= 36000) NTHETA= 3080(MAXT= 36000) NGRP= 120(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= 2373(MAXA= 36000) NBOND= 2165(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 336(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= 1779(MAXA= 36000) NBOND= 1769(MAXB= 36000) NTHETA= 3098(MAXT= 36000) NGRP= 138(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= 2427(MAXA= 36000) NBOND= 2201(MAXB= 36000) NTHETA= 3314(MAXT= 36000) NGRP= 354(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= 1779(MAXA= 36000) NBOND= 1769(MAXB= 36000) NTHETA= 3098(MAXT= 36000) NGRP= 138(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= 2427(MAXA= 36000) NBOND= 2201(MAXB= 36000) NTHETA= 3314(MAXT= 36000) NGRP= 354(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= 1908(MAXA= 36000) NBOND= 1855(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 181(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= 2556(MAXA= 36000) NBOND= 2287(MAXB= 36000) NTHETA= 3357(MAXT= 36000) NGRP= 397(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= 2094(MAXA= 36000) NBOND= 1979(MAXB= 36000) NTHETA= 3203(MAXT= 36000) NGRP= 243(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= 2742(MAXA= 36000) NBOND= 2411(MAXB= 36000) NTHETA= 3419(MAXT= 36000) NGRP= 459(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= 2100(MAXA= 36000) NBOND= 1983(MAXB= 36000) NTHETA= 3205(MAXT= 36000) NGRP= 245(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= 2748(MAXA= 36000) NBOND= 2415(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 461(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= 2121(MAXA= 36000) NBOND= 1997(MAXB= 36000) NTHETA= 3212(MAXT= 36000) NGRP= 252(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= 2769(MAXA= 36000) NBOND= 2429(MAXB= 36000) NTHETA= 3428(MAXT= 36000) NGRP= 468(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= 2175(MAXA= 36000) NBOND= 2033(MAXB= 36000) NTHETA= 3230(MAXT= 36000) NGRP= 270(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= 2823(MAXA= 36000) NBOND= 2465(MAXB= 36000) NTHETA= 3446(MAXT= 36000) NGRP= 486(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= 2175(MAXA= 36000) NBOND= 2033(MAXB= 36000) NTHETA= 3230(MAXT= 36000) NGRP= 270(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= 2823(MAXA= 36000) NBOND= 2465(MAXB= 36000) NTHETA= 3446(MAXT= 36000) NGRP= 486(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= 2175(MAXA= 36000) NBOND= 2033(MAXB= 36000) NTHETA= 3230(MAXT= 36000) NGRP= 270(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= 2823(MAXA= 36000) NBOND= 2465(MAXB= 36000) NTHETA= 3446(MAXT= 36000) NGRP= 486(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= 2175(MAXA= 36000) NBOND= 2033(MAXB= 36000) NTHETA= 3230(MAXT= 36000) NGRP= 270(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= 2823(MAXA= 36000) NBOND= 2465(MAXB= 36000) NTHETA= 3446(MAXT= 36000) NGRP= 486(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= 2175(MAXA= 36000) NBOND= 2033(MAXB= 36000) NTHETA= 3230(MAXT= 36000) NGRP= 270(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= 2823(MAXA= 36000) NBOND= 2465(MAXB= 36000) NTHETA= 3446(MAXT= 36000) NGRP= 486(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= 2268(MAXA= 36000) NBOND= 2095(MAXB= 36000) NTHETA= 3261(MAXT= 36000) NGRP= 301(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= 2916(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 3477(MAXT= 36000) NGRP= 517(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= 2439(MAXA= 36000) NBOND= 2209(MAXB= 36000) NTHETA= 3318(MAXT= 36000) NGRP= 358(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= 3087(MAXA= 36000) NBOND= 2641(MAXB= 36000) NTHETA= 3534(MAXT= 36000) NGRP= 574(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= 2490(MAXA= 36000) NBOND= 2243(MAXB= 36000) NTHETA= 3335(MAXT= 36000) NGRP= 375(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= 3138(MAXA= 36000) NBOND= 2675(MAXB= 36000) NTHETA= 3551(MAXT= 36000) NGRP= 591(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2661(MAXA= 36000) NBOND= 2357(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 432(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= 3309(MAXA= 36000) NBOND= 2789(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 648(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= 2718(MAXA= 36000) NBOND= 2395(MAXB= 36000) NTHETA= 3411(MAXT= 36000) NGRP= 451(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= 3366(MAXA= 36000) NBOND= 2827(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 667(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= 2862(MAXA= 36000) NBOND= 2491(MAXB= 36000) NTHETA= 3459(MAXT= 36000) NGRP= 499(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= 3510(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 3675(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3027(MAXA= 36000) NBOND= 2601(MAXB= 36000) NTHETA= 3514(MAXT= 36000) NGRP= 554(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= 3675(MAXA= 36000) NBOND= 3033(MAXB= 36000) NTHETA= 3730(MAXT= 36000) NGRP= 770(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3897(MAXA= 36000) NBOND= 3181(MAXB= 36000) NTHETA= 3804(MAXT= 36000) NGRP= 844(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= 3300(MAXA= 36000) NBOND= 2783(MAXB= 36000) NTHETA= 3605(MAXT= 36000) NGRP= 645(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= 3948(MAXA= 36000) NBOND= 3215(MAXB= 36000) NTHETA= 3821(MAXT= 36000) NGRP= 861(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3300(MAXA= 36000) NBOND= 2783(MAXB= 36000) NTHETA= 3605(MAXT= 36000) NGRP= 645(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= 3948(MAXA= 36000) NBOND= 3215(MAXB= 36000) NTHETA= 3821(MAXT= 36000) NGRP= 861(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3300(MAXA= 36000) NBOND= 2783(MAXB= 36000) NTHETA= 3605(MAXT= 36000) NGRP= 645(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= 3948(MAXA= 36000) NBOND= 3215(MAXB= 36000) NTHETA= 3821(MAXT= 36000) NGRP= 861(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3300(MAXA= 36000) NBOND= 2783(MAXB= 36000) NTHETA= 3605(MAXT= 36000) NGRP= 645(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= 3948(MAXA= 36000) NBOND= 3215(MAXB= 36000) NTHETA= 3821(MAXT= 36000) NGRP= 861(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3399(MAXA= 36000) NBOND= 2849(MAXB= 36000) NTHETA= 3638(MAXT= 36000) NGRP= 678(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= 4047(MAXA= 36000) NBOND= 3281(MAXB= 36000) NTHETA= 3854(MAXT= 36000) NGRP= 894(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= 3609(MAXA= 36000) NBOND= 2989(MAXB= 36000) NTHETA= 3708(MAXT= 36000) NGRP= 748(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= 4257(MAXA= 36000) NBOND= 3421(MAXB= 36000) NTHETA= 3924(MAXT= 36000) NGRP= 964(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= 3693(MAXA= 36000) NBOND= 3045(MAXB= 36000) NTHETA= 3736(MAXT= 36000) NGRP= 776(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= 4341(MAXA= 36000) NBOND= 3477(MAXB= 36000) NTHETA= 3952(MAXT= 36000) NGRP= 992(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= 3894(MAXA= 36000) NBOND= 3179(MAXB= 36000) NTHETA= 3803(MAXT= 36000) NGRP= 843(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= 4542(MAXA= 36000) NBOND= 3611(MAXB= 36000) NTHETA= 4019(MAXT= 36000) NGRP= 1059(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3996(MAXA= 36000) NBOND= 3247(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 877(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= 4644(MAXA= 36000) NBOND= 3679(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1093(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= 4128(MAXA= 36000) NBOND= 3335(MAXB= 36000) NTHETA= 3881(MAXT= 36000) NGRP= 921(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= 4776(MAXA= 36000) NBOND= 3767(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 1137(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= 4218(MAXA= 36000) NBOND= 3395(MAXB= 36000) NTHETA= 3911(MAXT= 36000) NGRP= 951(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= 4866(MAXA= 36000) NBOND= 3827(MAXB= 36000) NTHETA= 4127(MAXT= 36000) NGRP= 1167(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= 4416(MAXA= 36000) NBOND= 3527(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1017(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= 5064(MAXA= 36000) NBOND= 3959(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 1233(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= 4446(MAXA= 36000) NBOND= 3547(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 1027(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= 5094(MAXA= 36000) NBOND= 3979(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 1243(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= 4446(MAXA= 36000) NBOND= 3547(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 1027(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= 5094(MAXA= 36000) NBOND= 3979(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 1243(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= 4446(MAXA= 36000) NBOND= 3547(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 1027(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= 5094(MAXA= 36000) NBOND= 3979(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 1243(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= 4446(MAXA= 36000) NBOND= 3547(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 1027(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= 5094(MAXA= 36000) NBOND= 3979(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 1243(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= 4446(MAXA= 36000) NBOND= 3547(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 1027(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= 5094(MAXA= 36000) NBOND= 3979(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 1243(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= 4494(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1043(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= 5142(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 1259(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= 4494(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1043(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= 5142(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 1259(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= 4506(MAXA= 36000) NBOND= 3587(MAXB= 36000) NTHETA= 4007(MAXT= 36000) NGRP= 1047(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5154(MAXA= 36000) NBOND= 4019(MAXB= 36000) NTHETA= 4223(MAXT= 36000) NGRP= 1263(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= 4599(MAXA= 36000) NBOND= 3649(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1078(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= 5247(MAXA= 36000) NBOND= 4081(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 1294(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= 4599(MAXA= 36000) NBOND= 3649(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1078(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= 5247(MAXA= 36000) NBOND= 4081(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 1294(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= 4599(MAXA= 36000) NBOND= 3649(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1078(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= 5247(MAXA= 36000) NBOND= 4081(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 1294(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= 4623(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1086(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= 5271(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 1302(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= 4623(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1086(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= 5271(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 1302(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= 4623(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1086(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= 5271(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 1302(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= 4623(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1086(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= 5271(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 1302(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= 4623(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1086(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= 4623(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1086(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 4623 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/9d/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 2.960 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 47 and name HA2 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 47 and name HA1 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.280 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 36 and name HA ) (resid 37 and name HD1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 36 and name HA ) (resid 37 and name HD2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.120 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.760 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.570 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.690 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 85 and name HB ) (resid 85 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 7.840 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.320 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.710 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 7.850 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.740 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 11 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.310 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.550 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.110 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 22 and name HB# ) (resid 63 and name HB# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.260 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.210 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.550 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.330 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.860 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.180 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.570 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 36 and name HA ) (resid 37 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 6.820 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.940 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.100 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.410 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.560 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 42 and name HA ) (resid 92 and name HB# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.070 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.200 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.450 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.420 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.110 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.210 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.290 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.710 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 48 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.660 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.230 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 4.880 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.760 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 6.980 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.390 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.600 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.400 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 6.920 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.530 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.120 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.790 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.040 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.860 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.460 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 6.960 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.730 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.760 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.630 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.680 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 3 atoms have been selected out of 4623 NOE>assign (resid 84 and name HN ) (resid 84 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 5.920 SELRPN: 3 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.560 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 2 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 1 atoms have been selected out of 4623 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4623 SELRPN: 2 atoms have been selected out of 4623 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/9d/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4623 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 4623 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4623 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4623 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4623 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2946 atoms have been selected out of 4623 SELRPN: 2946 atoms have been selected out of 4623 SELRPN: 2946 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4623 SELRPN: 1677 atoms have been selected out of 4623 SELRPN: 1677 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 8838 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12343 exclusions, 4287 interactions(1-4) and 8056 GB exclusions NBONDS: found 452991 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8177.801 grad(E)=16.572 E(BOND)=184.543 E(ANGL)=213.272 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1015.661 E(ELEC)=-10407.323 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8264.340 grad(E)=15.447 E(BOND)=190.057 E(ANGL)=221.159 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1007.661 E(ELEC)=-10499.263 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8364.319 grad(E)=15.171 E(BOND)=262.065 E(ANGL)=322.336 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=986.746 E(ELEC)=-10751.513 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8498.969 grad(E)=14.400 E(BOND)=365.877 E(ANGL)=258.835 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=970.697 E(ELEC)=-10910.424 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8554.791 grad(E)=14.609 E(BOND)=551.843 E(ANGL)=220.890 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=953.704 E(ELEC)=-11097.274 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8735.454 grad(E)=14.355 E(BOND)=584.856 E(ANGL)=222.365 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=961.597 E(ELEC)=-11320.318 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8859.163 grad(E)=15.519 E(BOND)=836.483 E(ANGL)=237.902 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=988.488 E(ELEC)=-11738.083 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9171.954 grad(E)=17.261 E(BOND)=729.236 E(ANGL)=285.177 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1042.511 E(ELEC)=-12044.924 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9172.033 grad(E)=17.360 E(BOND)=729.328 E(ANGL)=288.584 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1043.816 E(ELEC)=-12049.808 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9483.636 grad(E)=16.280 E(BOND)=727.004 E(ANGL)=290.113 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1102.644 E(ELEC)=-12419.443 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9487.753 grad(E)=15.856 E(BOND)=715.881 E(ANGL)=269.558 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1094.248 E(ELEC)=-12383.486 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9619.478 grad(E)=14.819 E(BOND)=516.800 E(ANGL)=250.681 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1083.250 E(ELEC)=-12286.255 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9623.548 grad(E)=14.450 E(BOND)=538.215 E(ANGL)=238.273 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1084.617 E(ELEC)=-12300.700 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9683.140 grad(E)=14.088 E(BOND)=461.102 E(ANGL)=224.060 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1080.983 E(ELEC)=-12265.332 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9699.873 grad(E)=14.324 E(BOND)=412.828 E(ANGL)=227.282 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1078.216 E(ELEC)=-12234.245 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9743.395 grad(E)=14.588 E(BOND)=355.412 E(ANGL)=295.523 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1064.568 E(ELEC)=-12274.945 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9747.556 grad(E)=14.249 E(BOND)=365.980 E(ANGL)=268.674 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1067.414 E(ELEC)=-12265.670 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9814.209 grad(E)=14.142 E(BOND)=327.695 E(ANGL)=265.664 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1060.904 E(ELEC)=-12284.519 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-9886.521 grad(E)=14.764 E(BOND)=310.810 E(ANGL)=265.794 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1052.752 E(ELEC)=-12331.924 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453227 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10058.667 grad(E)=14.876 E(BOND)=404.914 E(ANGL)=243.659 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1023.191 E(ELEC)=-12546.477 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-10069.014 grad(E)=15.378 E(BOND)=454.560 E(ANGL)=256.221 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1018.248 E(ELEC)=-12614.089 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10096.161 grad(E)=15.801 E(BOND)=782.135 E(ANGL)=283.055 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=989.631 E(ELEC)=-12967.028 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10168.816 grad(E)=14.121 E(BOND)=594.863 E(ANGL)=227.282 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=999.189 E(ELEC)=-12806.196 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10200.939 grad(E)=13.992 E(BOND)=550.481 E(ANGL)=225.196 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=996.698 E(ELEC)=-12789.360 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10226.535 grad(E)=14.283 E(BOND)=491.680 E(ANGL)=229.854 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=992.426 E(ELEC)=-12756.542 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10272.123 grad(E)=14.565 E(BOND)=446.376 E(ANGL)=261.432 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=997.247 E(ELEC)=-12793.224 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10274.720 grad(E)=14.286 E(BOND)=452.407 E(ANGL)=247.179 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=995.988 E(ELEC)=-12786.342 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10329.101 grad(E)=14.364 E(BOND)=433.268 E(ANGL)=262.362 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1011.742 E(ELEC)=-12852.519 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-10335.217 grad(E)=14.644 E(BOND)=435.873 E(ANGL)=276.479 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1021.996 E(ELEC)=-12885.611 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-10385.838 grad(E)=14.174 E(BOND)=408.866 E(ANGL)=235.398 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1035.901 E(ELEC)=-12882.048 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10386.631 grad(E)=14.075 E(BOND)=410.671 E(ANGL)=234.871 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1034.214 E(ELEC)=-12882.433 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10418.727 grad(E)=13.981 E(BOND)=415.173 E(ANGL)=230.911 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1038.387 E(ELEC)=-12919.244 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-10474.686 grad(E)=14.594 E(BOND)=476.429 E(ANGL)=249.780 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1062.227 E(ELEC)=-13079.168 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453541 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-10524.888 grad(E)=14.914 E(BOND)=618.907 E(ANGL)=263.052 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1096.065 E(ELEC)=-13318.958 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-10538.545 grad(E)=14.305 E(BOND)=561.360 E(ANGL)=243.367 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1083.141 E(ELEC)=-13242.459 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10604.664 grad(E)=14.076 E(BOND)=502.111 E(ANGL)=230.574 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1097.543 E(ELEC)=-13250.937 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-10625.220 grad(E)=14.460 E(BOND)=469.536 E(ANGL)=234.856 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1112.620 E(ELEC)=-13258.278 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-10641.621 grad(E)=15.142 E(BOND)=480.732 E(ANGL)=286.459 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1157.652 E(ELEC)=-13382.511 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-10676.987 grad(E)=14.075 E(BOND)=460.269 E(ANGL)=239.426 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1136.781 E(ELEC)=-13329.510 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-10707.470 grad(E)=13.941 E(BOND)=426.282 E(ANGL)=240.236 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1136.554 E(ELEC)=-13326.589 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4623 X-PLOR> vector do (refx=x) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (refy=y) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (refz=z) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1831 atoms have been selected out of 4623 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4623 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4623 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4623 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4623 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4623 SELRPN: 0 atoms have been selected out of 4623 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13869 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12343 exclusions, 4287 interactions(1-4) and 8056 GB exclusions NBONDS: found 453645 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 =-10707.470 grad(E)=13.941 E(BOND)=426.282 E(ANGL)=240.236 | | E(DIHE)=706.218 E(IMPR)=65.145 E(VDW )=1136.554 E(ELEC)=-13326.589 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10721.244 grad(E)=13.609 E(BOND)=417.258 E(ANGL)=239.112 | | E(DIHE)=706.165 E(IMPR)=64.879 E(VDW )=1133.949 E(ELEC)=-13327.160 | | E(HARM)=0.001 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=39.381 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10830.221 grad(E)=10.731 E(BOND)=348.929 E(ANGL)=230.316 | | E(DIHE)=705.691 E(IMPR)=62.645 E(VDW )=1111.044 E(ELEC)=-13332.302 | | E(HARM)=0.066 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=38.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-10999.475 grad(E)=6.810 E(BOND)=294.188 E(ANGL)=218.046 | | E(DIHE)=704.019 E(IMPR)=56.869 E(VDW )=1037.007 E(ELEC)=-13350.465 | | E(HARM)=1.161 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=36.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11117.756 grad(E)=5.174 E(BOND)=281.263 E(ANGL)=203.698 | | E(DIHE)=702.534 E(IMPR)=51.617 E(VDW )=979.914 E(ELEC)=-13374.342 | | E(HARM)=1.885 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=32.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-11237.350 grad(E)=7.358 E(BOND)=350.119 E(ANGL)=192.564 | | E(DIHE)=699.142 E(IMPR)=48.269 E(VDW )=868.409 E(ELEC)=-13430.148 | | E(HARM)=5.715 E(CDIH)=2.678 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-11454.092 grad(E)=7.065 E(BOND)=351.412 E(ANGL)=196.288 | | E(DIHE)=693.205 E(IMPR)=60.869 E(VDW )=745.407 E(ELEC)=-13539.687 | | E(HARM)=17.472 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=16.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11455.167 grad(E)=6.522 E(BOND)=341.159 E(ANGL)=193.227 | | E(DIHE)=693.578 E(IMPR)=59.779 E(VDW )=752.010 E(ELEC)=-13532.527 | | E(HARM)=16.414 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-11574.487 grad(E)=7.004 E(BOND)=347.630 E(ANGL)=220.736 | | E(DIHE)=687.703 E(IMPR)=69.466 E(VDW )=671.716 E(ELEC)=-13622.163 | | E(HARM)=31.825 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=12.477 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-11579.922 grad(E)=5.883 E(BOND)=327.554 E(ANGL)=212.192 | | E(DIHE)=688.672 E(IMPR)=67.432 E(VDW )=683.847 E(ELEC)=-13606.794 | | E(HARM)=28.658 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=13.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-11677.722 grad(E)=5.588 E(BOND)=310.351 E(ANGL)=226.495 | | E(DIHE)=685.269 E(IMPR)=77.749 E(VDW )=632.542 E(ELEC)=-13669.023 | | E(HARM)=41.865 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=11.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-11679.311 grad(E)=4.915 E(BOND)=302.207 E(ANGL)=223.428 | | E(DIHE)=685.635 E(IMPR)=76.487 E(VDW )=637.802 E(ELEC)=-13662.083 | | E(HARM)=40.197 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=11.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-11765.266 grad(E)=3.630 E(BOND)=284.091 E(ANGL)=235.009 | | E(DIHE)=683.483 E(IMPR)=84.820 E(VDW )=605.742 E(ELEC)=-13729.243 | | E(HARM)=54.497 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=10.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-11770.367 grad(E)=4.492 E(BOND)=293.092 E(ANGL)=242.721 | | E(DIHE)=682.871 E(IMPR)=87.792 E(VDW )=597.017 E(ELEC)=-13750.007 | | E(HARM)=59.624 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=10.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-11850.119 grad(E)=4.095 E(BOND)=289.326 E(ANGL)=246.155 | | E(DIHE)=680.802 E(IMPR)=99.170 E(VDW )=567.273 E(ELEC)=-13826.813 | | E(HARM)=79.356 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=10.393 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11850.331 grad(E)=4.309 E(BOND)=292.013 E(ANGL)=247.105 | | E(DIHE)=680.695 E(IMPR)=99.858 E(VDW )=565.842 E(ELEC)=-13830.963 | | E(HARM)=80.556 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=10.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-11929.547 grad(E)=3.634 E(BOND)=288.295 E(ANGL)=228.691 | | E(DIHE)=679.886 E(IMPR)=102.184 E(VDW )=547.705 E(ELEC)=-13883.783 | | E(HARM)=94.313 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=10.479 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11929.999 grad(E)=3.918 E(BOND)=291.947 E(ANGL)=228.580 | | E(DIHE)=679.827 E(IMPR)=102.454 E(VDW )=546.403 E(ELEC)=-13888.083 | | E(HARM)=95.589 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=10.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-11998.162 grad(E)=3.802 E(BOND)=294.485 E(ANGL)=215.071 | | E(DIHE)=680.085 E(IMPR)=101.478 E(VDW )=539.257 E(ELEC)=-13951.422 | | E(HARM)=109.221 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=10.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11998.261 grad(E)=3.955 E(BOND)=296.381 E(ANGL)=215.154 | | E(DIHE)=680.099 E(IMPR)=101.473 E(VDW )=539.041 E(ELEC)=-13953.934 | | E(HARM)=109.829 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=10.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12048.396 grad(E)=4.470 E(BOND)=298.035 E(ANGL)=214.867 | | E(DIHE)=679.398 E(IMPR)=103.615 E(VDW )=534.179 E(ELEC)=-14022.602 | | E(HARM)=130.067 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=11.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12052.225 grad(E)=3.441 E(BOND)=287.266 E(ANGL)=212.123 | | E(DIHE)=679.532 E(IMPR)=102.995 E(VDW )=534.816 E(ELEC)=-14008.162 | | E(HARM)=125.409 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=11.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12103.662 grad(E)=2.899 E(BOND)=282.906 E(ANGL)=201.757 | | E(DIHE)=678.853 E(IMPR)=100.052 E(VDW )=532.627 E(ELEC)=-14050.591 | | E(HARM)=137.185 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=11.653 | | 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= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-12106.985 grad(E)=3.688 E(BOND)=291.214 E(ANGL)=200.898 | | E(DIHE)=678.645 E(IMPR)=99.301 E(VDW )=532.328 E(ELEC)=-14064.469 | | E(HARM)=141.438 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=11.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12160.297 grad(E)=3.799 E(BOND)=304.816 E(ANGL)=200.223 | | E(DIHE)=677.331 E(IMPR)=100.010 E(VDW )=529.771 E(ELEC)=-14151.807 | | E(HARM)=164.562 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=12.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12160.353 grad(E)=3.680 E(BOND)=303.191 E(ANGL)=199.892 | | E(DIHE)=677.369 E(IMPR)=99.966 E(VDW )=529.792 E(ELEC)=-14149.065 | | E(HARM)=163.776 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=12.153 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12213.721 grad(E)=3.053 E(BOND)=299.396 E(ANGL)=203.275 | | E(DIHE)=675.125 E(IMPR)=100.616 E(VDW )=526.943 E(ELEC)=-14226.607 | | E(HARM)=192.307 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=12.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12213.734 grad(E)=3.098 E(BOND)=299.878 E(ANGL)=203.517 | | E(DIHE)=675.092 E(IMPR)=100.637 E(VDW )=526.931 E(ELEC)=-14227.833 | | E(HARM)=192.792 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=12.018 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12250.834 grad(E)=3.084 E(BOND)=294.011 E(ANGL)=204.641 | | E(DIHE)=673.601 E(IMPR)=98.144 E(VDW )=525.753 E(ELEC)=-14270.937 | | E(HARM)=209.682 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=11.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12250.913 grad(E)=2.946 E(BOND)=292.987 E(ANGL)=204.308 | | E(DIHE)=673.664 E(IMPR)=98.239 E(VDW )=525.765 E(ELEC)=-14269.044 | | E(HARM)=208.898 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=11.828 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 453882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-12285.045 grad(E)=2.958 E(BOND)=291.104 E(ANGL)=207.373 | | E(DIHE)=672.365 E(IMPR)=95.985 E(VDW )=528.926 E(ELEC)=-14316.503 | | E(HARM)=222.144 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=12.007 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12285.081 grad(E)=3.055 E(BOND)=291.867 E(ANGL)=207.667 | | E(DIHE)=672.323 E(IMPR)=95.918 E(VDW )=529.053 E(ELEC)=-14318.079 | | E(HARM)=222.610 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=12.016 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12324.133 grad(E)=2.687 E(BOND)=284.138 E(ANGL)=204.055 | | E(DIHE)=670.629 E(IMPR)=92.631 E(VDW )=534.500 E(ELEC)=-14360.167 | | E(HARM)=235.736 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=12.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-12324.935 grad(E)=3.093 E(BOND)=286.874 E(ANGL)=204.608 | | E(DIHE)=670.355 E(IMPR)=92.146 E(VDW )=535.528 E(ELEC)=-14367.139 | | E(HARM)=238.078 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=12.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12364.723 grad(E)=3.051 E(BOND)=288.088 E(ANGL)=203.867 | | E(DIHE)=668.470 E(IMPR)=88.939 E(VDW )=539.312 E(ELEC)=-14421.668 | | E(HARM)=253.579 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=13.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12364.724 grad(E)=3.042 E(BOND)=288.003 E(ANGL)=203.845 | | E(DIHE)=668.476 E(IMPR)=88.947 E(VDW )=539.298 E(ELEC)=-14421.509 | | E(HARM)=253.530 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=13.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12399.391 grad(E)=3.099 E(BOND)=300.493 E(ANGL)=212.793 | | E(DIHE)=666.665 E(IMPR)=86.239 E(VDW )=544.637 E(ELEC)=-14495.108 | | E(HARM)=269.485 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=13.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-12399.736 grad(E)=2.806 E(BOND)=296.841 E(ANGL)=211.299 | | E(DIHE)=666.823 E(IMPR)=86.451 E(VDW )=544.077 E(ELEC)=-14488.441 | | E(HARM)=267.933 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=13.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12432.434 grad(E)=2.533 E(BOND)=299.864 E(ANGL)=209.576 | | E(DIHE)=665.377 E(IMPR)=85.782 E(VDW )=548.496 E(ELEC)=-14539.357 | | E(HARM)=281.799 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=13.778 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-12432.764 grad(E)=2.793 E(BOND)=302.665 E(ANGL)=209.953 | | E(DIHE)=665.220 E(IMPR)=85.740 E(VDW )=549.064 E(ELEC)=-14545.030 | | E(HARM)=283.448 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=13.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13869 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12716.211 grad(E)=2.888 E(BOND)=302.665 E(ANGL)=209.953 | | E(DIHE)=665.220 E(IMPR)=85.740 E(VDW )=549.064 E(ELEC)=-14545.030 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=13.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12724.846 grad(E)=2.173 E(BOND)=296.227 E(ANGL)=208.870 | | E(DIHE)=665.151 E(IMPR)=85.903 E(VDW )=548.471 E(ELEC)=-14545.364 | | E(HARM)=0.006 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=13.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12734.514 grad(E)=2.048 E(BOND)=291.055 E(ANGL)=207.066 | | E(DIHE)=664.970 E(IMPR)=86.350 E(VDW )=546.941 E(ELEC)=-14546.255 | | E(HARM)=0.081 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=13.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12748.781 grad(E)=1.552 E(BOND)=285.334 E(ANGL)=202.759 | | E(DIHE)=664.899 E(IMPR)=86.950 E(VDW )=546.180 E(ELEC)=-14550.024 | | E(HARM)=0.185 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=13.251 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12754.990 grad(E)=2.373 E(BOND)=287.051 E(ANGL)=199.398 | | E(DIHE)=664.822 E(IMPR)=87.739 E(VDW )=545.362 E(ELEC)=-14554.649 | | E(HARM)=0.444 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=12.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-12779.209 grad(E)=2.133 E(BOND)=282.476 E(ANGL)=196.057 | | E(DIHE)=664.718 E(IMPR)=90.418 E(VDW )=544.148 E(ELEC)=-14572.788 | | E(HARM)=1.350 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=12.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-12780.052 grad(E)=2.558 E(BOND)=284.444 E(ANGL)=196.531 | | E(DIHE)=664.701 E(IMPR)=91.060 E(VDW )=543.954 E(ELEC)=-14576.863 | | E(HARM)=1.646 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=12.080 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-12808.130 grad(E)=2.200 E(BOND)=284.244 E(ANGL)=202.619 | | E(DIHE)=664.117 E(IMPR)=94.792 E(VDW )=539.909 E(ELEC)=-14611.767 | | E(HARM)=3.938 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=11.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-12808.524 grad(E)=2.469 E(BOND)=286.355 E(ANGL)=204.369 | | E(DIHE)=664.045 E(IMPR)=95.330 E(VDW )=539.449 E(ELEC)=-14616.420 | | E(HARM)=4.340 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=11.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12831.171 grad(E)=2.666 E(BOND)=293.726 E(ANGL)=215.356 | | E(DIHE)=663.208 E(IMPR)=99.429 E(VDW )=538.864 E(ELEC)=-14662.714 | | E(HARM)=8.255 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=10.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-12831.653 grad(E)=2.311 E(BOND)=290.357 E(ANGL)=213.351 | | E(DIHE)=663.309 E(IMPR)=98.880 E(VDW )=538.866 E(ELEC)=-14656.865 | | E(HARM)=7.669 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=10.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12852.540 grad(E)=2.293 E(BOND)=297.281 E(ANGL)=218.281 | | E(DIHE)=662.598 E(IMPR)=101.850 E(VDW )=541.911 E(ELEC)=-14698.877 | | E(HARM)=11.536 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=10.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12852.560 grad(E)=2.363 E(BOND)=297.993 E(ANGL)=218.532 | | E(DIHE)=662.577 E(IMPR)=101.948 E(VDW )=542.018 E(ELEC)=-14700.200 | | E(HARM)=11.676 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=10.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12878.341 grad(E)=2.142 E(BOND)=301.646 E(ANGL)=223.124 | | E(DIHE)=661.532 E(IMPR)=103.956 E(VDW )=545.441 E(ELEC)=-14743.367 | | E(HARM)=16.820 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=10.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-12879.809 grad(E)=2.694 E(BOND)=307.197 E(ANGL)=225.835 | | E(DIHE)=661.224 E(IMPR)=104.609 E(VDW )=546.629 E(ELEC)=-14756.489 | | E(HARM)=18.645 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=10.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-12911.114 grad(E)=2.403 E(BOND)=307.202 E(ANGL)=232.519 | | E(DIHE)=660.092 E(IMPR)=106.030 E(VDW )=553.055 E(ELEC)=-14810.011 | | E(HARM)=27.554 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=10.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-12911.830 grad(E)=2.784 E(BOND)=310.461 E(ANGL)=234.775 | | E(DIHE)=659.901 E(IMPR)=106.314 E(VDW )=554.307 E(ELEC)=-14819.483 | | E(HARM)=29.366 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=10.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-12941.896 grad(E)=2.881 E(BOND)=312.284 E(ANGL)=245.006 | | E(DIHE)=658.712 E(IMPR)=106.896 E(VDW )=561.929 E(ELEC)=-14882.363 | | E(HARM)=42.821 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=9.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12942.005 grad(E)=2.713 E(BOND)=310.805 E(ANGL)=244.136 | | E(DIHE)=658.776 E(IMPR)=106.853 E(VDW )=561.459 E(ELEC)=-14878.776 | | E(HARM)=41.970 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=9.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12977.498 grad(E)=2.504 E(BOND)=305.285 E(ANGL)=247.387 | | E(DIHE)=657.331 E(IMPR)=106.579 E(VDW )=568.016 E(ELEC)=-14930.835 | | E(HARM)=56.334 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=9.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-12979.613 grad(E)=3.176 E(BOND)=310.205 E(ANGL)=249.838 | | E(DIHE)=656.898 E(IMPR)=106.564 E(VDW )=570.293 E(ELEC)=-14947.212 | | E(HARM)=61.385 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=9.462 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 454430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13021.202 grad(E)=2.913 E(BOND)=303.979 E(ANGL)=250.699 | | E(DIHE)=655.290 E(IMPR)=105.231 E(VDW )=583.625 E(ELEC)=-15016.915 | | E(HARM)=84.601 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=9.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13021.622 grad(E)=3.213 E(BOND)=306.239 E(ANGL)=251.570 | | E(DIHE)=655.119 E(IMPR)=105.123 E(VDW )=585.227 E(ELEC)=-15024.751 | | E(HARM)=87.482 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=9.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13058.336 grad(E)=3.212 E(BOND)=308.358 E(ANGL)=248.547 | | E(DIHE)=653.599 E(IMPR)=103.686 E(VDW )=601.246 E(ELEC)=-15103.582 | | E(HARM)=117.457 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=9.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-13058.917 grad(E)=2.840 E(BOND)=304.735 E(ANGL)=248.142 | | E(DIHE)=653.762 E(IMPR)=103.807 E(VDW )=599.352 E(ELEC)=-15094.779 | | E(HARM)=113.853 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=9.872 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13090.108 grad(E)=2.416 E(BOND)=303.090 E(ANGL)=243.102 | | E(DIHE)=652.395 E(IMPR)=101.715 E(VDW )=610.470 E(ELEC)=-15149.479 | | E(HARM)=135.614 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=10.193 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13090.286 grad(E)=2.602 E(BOND)=304.722 E(ANGL)=243.092 | | E(DIHE)=652.286 E(IMPR)=101.563 E(VDW )=611.426 E(ELEC)=-15153.970 | | E(HARM)=137.506 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=10.230 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13116.135 grad(E)=2.560 E(BOND)=314.979 E(ANGL)=237.062 | | E(DIHE)=651.593 E(IMPR)=99.578 E(VDW )=619.936 E(ELEC)=-15210.102 | | E(HARM)=157.394 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=10.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13116.143 grad(E)=2.515 E(BOND)=314.459 E(ANGL)=237.085 | | E(DIHE)=651.605 E(IMPR)=99.609 E(VDW )=619.777 E(ELEC)=-15209.108 | | E(HARM)=157.025 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=10.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13140.670 grad(E)=2.178 E(BOND)=322.087 E(ANGL)=230.534 | | E(DIHE)=650.920 E(IMPR)=97.755 E(VDW )=624.556 E(ELEC)=-15255.471 | | E(HARM)=174.978 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=11.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13140.682 grad(E)=2.227 E(BOND)=322.661 E(ANGL)=230.489 | | E(DIHE)=650.905 E(IMPR)=97.718 E(VDW )=624.678 E(ELEC)=-15256.551 | | E(HARM)=175.415 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=11.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13157.983 grad(E)=2.280 E(BOND)=321.378 E(ANGL)=227.288 | | E(DIHE)=650.335 E(IMPR)=96.163 E(VDW )=628.503 E(ELEC)=-15285.078 | | E(HARM)=188.952 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=11.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13158.132 grad(E)=2.083 E(BOND)=320.257 E(ANGL)=227.299 | | E(DIHE)=650.381 E(IMPR)=96.278 E(VDW )=628.154 E(ELEC)=-15282.660 | | E(HARM)=187.763 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=11.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13176.177 grad(E)=1.780 E(BOND)=310.972 E(ANGL)=226.140 | | E(DIHE)=649.744 E(IMPR)=95.568 E(VDW )=632.441 E(ELEC)=-15302.975 | | E(HARM)=197.139 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=12.202 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13176.913 grad(E)=2.136 E(BOND)=311.267 E(ANGL)=226.660 | | E(DIHE)=649.592 E(IMPR)=95.437 E(VDW )=633.582 E(ELEC)=-15307.995 | | E(HARM)=199.563 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=12.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13191.850 grad(E)=2.298 E(BOND)=302.389 E(ANGL)=228.241 | | E(DIHE)=648.737 E(IMPR)=94.883 E(VDW )=638.929 E(ELEC)=-15330.067 | | E(HARM)=210.214 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=12.527 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13192.507 grad(E)=1.889 E(BOND)=301.533 E(ANGL)=227.389 | | E(DIHE)=648.878 E(IMPR)=94.940 E(VDW )=637.946 E(ELEC)=-15326.301 | | E(HARM)=208.317 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=12.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13206.812 grad(E)=1.692 E(BOND)=298.838 E(ANGL)=228.405 | | E(DIHE)=648.056 E(IMPR)=95.265 E(VDW )=638.261 E(ELEC)=-15343.864 | | E(HARM)=213.732 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=12.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13207.336 grad(E)=2.014 E(BOND)=300.252 E(ANGL)=229.112 | | E(DIHE)=647.870 E(IMPR)=95.371 E(VDW )=638.397 E(ELEC)=-15347.938 | | E(HARM)=215.057 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=12.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13222.963 grad(E)=1.831 E(BOND)=306.948 E(ANGL)=233.073 | | E(DIHE)=647.007 E(IMPR)=95.842 E(VDW )=636.536 E(ELEC)=-15377.205 | | E(HARM)=220.400 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=12.184 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4623 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4623 atoms have been selected out of 4623 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1831 atoms have been selected out of 4623 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15111 6.65175 1.68427 velocity [A/ps] : 0.01054 -0.01236 -0.02003 ang. mom. [amu A/ps] : -19062.30757 107687.72337 -19342.48013 kin. ener. [Kcal/mol] : 0.18371 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15111 6.65175 1.68427 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)=-12095.039 E(kin)=1348.325 temperature=97.845 | | Etotal =-13443.363 grad(E)=1.950 E(BOND)=306.948 E(ANGL)=233.073 | | E(DIHE)=647.007 E(IMPR)=95.842 E(VDW )=636.536 E(ELEC)=-15377.205 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=12.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10828.498 E(kin)=1226.330 temperature=88.992 | | Etotal =-12054.828 grad(E)=16.323 E(BOND)=720.838 E(ANGL)=533.316 | | E(DIHE)=643.193 E(IMPR)=112.607 E(VDW )=593.142 E(ELEC)=-15119.771 | | E(HARM)=439.783 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11294.913 E(kin)=1174.155 temperature=85.206 | | Etotal =-12469.068 grad(E)=13.605 E(BOND)=576.542 E(ANGL)=454.896 | | E(DIHE)=644.573 E(IMPR)=109.193 E(VDW )=638.807 E(ELEC)=-15248.936 | | E(HARM)=337.557 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=14.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=398.756 E(kin)=139.123 temperature=10.096 | | Etotal =319.595 grad(E)=2.294 E(BOND)=76.734 E(ANGL)=66.776 | | E(DIHE)=1.819 E(IMPR)=4.748 E(VDW )=29.392 E(ELEC)=94.315 | | E(HARM)=152.334 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=2.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10975.001 E(kin)=1377.057 temperature=99.930 | | Etotal =-12352.058 grad(E)=15.738 E(BOND)=594.504 E(ANGL)=527.866 | | E(DIHE)=643.421 E(IMPR)=121.997 E(VDW )=710.425 E(ELEC)=-15389.972 | | E(HARM)=419.674 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=16.445 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10873.316 E(kin)=1407.696 temperature=102.154 | | Etotal =-12281.013 grad(E)=14.879 E(BOND)=618.257 E(ANGL)=505.396 | | E(DIHE)=645.031 E(IMPR)=119.072 E(VDW )=662.678 E(ELEC)=-15310.516 | | E(HARM)=460.559 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=14.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.224 E(kin)=90.419 temperature=6.562 | | Etotal =104.806 grad(E)=1.440 E(BOND)=62.023 E(ANGL)=47.232 | | E(DIHE)=1.542 E(IMPR)=5.090 E(VDW )=35.598 E(ELEC)=96.953 | | E(HARM)=25.156 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=2.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11084.115 E(kin)=1290.926 temperature=93.680 | | Etotal =-12375.041 grad(E)=14.242 E(BOND)=597.400 E(ANGL)=480.146 | | E(DIHE)=644.802 E(IMPR)=114.132 E(VDW )=650.743 E(ELEC)=-15279.726 | | E(HARM)=399.058 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=14.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=353.908 E(kin)=165.532 temperature=12.012 | | Etotal =255.742 grad(E)=2.018 E(BOND)=72.818 E(ANGL)=63.107 | | E(DIHE)=1.702 E(IMPR)=6.973 E(VDW )=34.757 E(ELEC)=100.477 | | E(HARM)=125.306 E(CDIH)=0.923 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 455590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10946.510 E(kin)=1444.835 temperature=104.849 | | Etotal =-12391.345 grad(E)=13.965 E(BOND)=587.336 E(ANGL)=456.703 | | E(DIHE)=647.274 E(IMPR)=124.632 E(VDW )=619.009 E(ELEC)=-15254.551 | | E(HARM)=410.070 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=14.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10959.203 E(kin)=1375.263 temperature=99.800 | | Etotal =-12334.466 grad(E)=14.568 E(BOND)=607.778 E(ANGL)=500.096 | | E(DIHE)=644.172 E(IMPR)=125.013 E(VDW )=658.239 E(ELEC)=-15299.212 | | E(HARM)=412.070 E(CDIH)=3.669 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.597 E(kin)=75.269 temperature=5.462 | | Etotal =72.263 grad(E)=1.157 E(BOND)=61.362 E(ANGL)=33.243 | | E(DIHE)=1.294 E(IMPR)=2.563 E(VDW )=26.403 E(ELEC)=36.065 | | E(HARM)=7.743 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=1.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11042.478 E(kin)=1319.038 temperature=95.720 | | Etotal =-12361.516 grad(E)=14.350 E(BOND)=600.859 E(ANGL)=486.796 | | E(DIHE)=644.592 E(IMPR)=117.759 E(VDW )=653.241 E(ELEC)=-15286.221 | | E(HARM)=403.395 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=14.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=295.024 E(kin)=147.432 temperature=10.699 | | Etotal =213.797 grad(E)=1.785 E(BOND)=69.383 E(ANGL)=55.783 | | E(DIHE)=1.605 E(IMPR)=7.805 E(VDW )=32.407 E(ELEC)=85.137 | | E(HARM)=102.593 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=2.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10963.369 E(kin)=1302.648 temperature=94.531 | | Etotal =-12266.017 grad(E)=15.208 E(BOND)=613.042 E(ANGL)=510.262 | | E(DIHE)=650.015 E(IMPR)=115.873 E(VDW )=652.323 E(ELEC)=-15249.480 | | E(HARM)=425.311 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=12.819 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10972.026 E(kin)=1378.841 temperature=100.060 | | Etotal =-12350.867 grad(E)=14.555 E(BOND)=593.268 E(ANGL)=483.051 | | E(DIHE)=650.933 E(IMPR)=123.814 E(VDW )=635.797 E(ELEC)=-15264.863 | | E(HARM)=408.519 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=14.945 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.159 E(kin)=57.508 temperature=4.173 | | Etotal =54.543 grad(E)=0.686 E(BOND)=45.191 E(ANGL)=20.760 | | E(DIHE)=1.339 E(IMPR)=3.250 E(VDW )=14.031 E(ELEC)=23.972 | | E(HARM)=12.442 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=1.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11024.865 E(kin)=1333.989 temperature=96.805 | | Etotal =-12358.854 grad(E)=14.402 E(BOND)=598.961 E(ANGL)=485.860 | | E(DIHE)=646.177 E(IMPR)=119.273 E(VDW )=648.880 E(ELEC)=-15280.882 | | E(HARM)=404.676 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=14.592 | | 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 200 steps ----------------------- | E(kin)+E(total)=257.385 E(kin)=133.415 temperature=9.682 | | Etotal =187.208 grad(E)=1.586 E(BOND)=64.280 E(ANGL)=49.439 | | E(DIHE)=3.150 E(IMPR)=7.430 E(VDW )=29.899 E(ELEC)=75.269 | | E(HARM)=89.094 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=1.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15081 6.64865 1.68301 velocity [A/ps] : 0.00315 0.01395 -0.00647 ang. mom. [amu A/ps] : 11373.98248 -70066.74766 13970.54452 kin. ener. [Kcal/mol] : 0.06808 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: 4623 atoms have been selected out of 4623 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1831 atoms have been selected out of 4623 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15081 6.64865 1.68301 velocity [A/ps] : 0.03734 0.01369 0.01412 ang. mom. [amu A/ps] : 101706.66758-134265.92004-146792.06773 kin. ener. [Kcal/mol] : 0.49198 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15081 6.64865 1.68301 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)=-9939.847 E(kin)=2751.481 temperature=199.670 | | Etotal =-12691.328 grad(E)=14.910 E(BOND)=613.042 E(ANGL)=510.262 | | E(DIHE)=650.015 E(IMPR)=115.873 E(VDW )=652.323 E(ELEC)=-15249.480 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=12.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8186.395 E(kin)=2604.972 temperature=189.038 | | Etotal =-10791.368 grad(E)=23.794 E(BOND)=1164.066 E(ANGL)=876.191 | | E(DIHE)=651.172 E(IMPR)=138.173 E(VDW )=600.242 E(ELEC)=-15044.235 | | E(HARM)=797.679 E(CDIH)=6.838 E(NCS )=0.000 E(NOE )=18.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8858.425 E(kin)=2470.145 temperature=179.253 | | Etotal =-11328.570 grad(E)=21.596 E(BOND)=985.992 E(ANGL)=779.986 | | E(DIHE)=652.661 E(IMPR)=130.584 E(VDW )=659.453 E(ELEC)=-15179.099 | | E(HARM)=617.698 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=17.988 | | 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)=562.963 E(kin)=172.376 temperature=12.509 | | Etotal =460.998 grad(E)=1.796 E(BOND)=94.766 E(ANGL)=89.978 | | E(DIHE)=2.146 E(IMPR)=5.903 E(VDW )=53.754 E(ELEC)=100.909 | | E(HARM)=263.955 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=2.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8257.459 E(kin)=2749.476 temperature=199.524 | | Etotal =-11006.934 grad(E)=23.917 E(BOND)=1060.573 E(ANGL)=890.223 | | E(DIHE)=653.542 E(IMPR)=130.775 E(VDW )=712.090 E(ELEC)=-15197.782 | | E(HARM)=723.932 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=15.127 | | 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)=-8200.400 E(kin)=2773.114 temperature=201.239 | | Etotal =-10973.515 grad(E)=22.988 E(BOND)=1075.385 E(ANGL)=847.458 | | E(DIHE)=652.195 E(IMPR)=137.068 E(VDW )=648.492 E(ELEC)=-15117.976 | | E(HARM)=758.861 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=19.699 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.947 E(kin)=90.534 temperature=6.570 | | Etotal =93.503 grad(E)=1.097 E(BOND)=63.838 E(ANGL)=51.788 | | E(DIHE)=0.947 E(IMPR)=4.301 E(VDW )=27.047 E(ELEC)=42.475 | | E(HARM)=21.797 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=2.968 | | 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)=-8529.413 E(kin)=2621.630 temperature=190.246 | | Etotal =-11151.042 grad(E)=22.292 E(BOND)=1030.689 E(ANGL)=813.722 | | E(DIHE)=652.428 E(IMPR)=133.826 E(VDW )=653.972 E(ELEC)=-15148.538 | | E(HARM)=688.280 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=18.844 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=516.743 E(kin)=204.701 temperature=14.855 | | Etotal =377.024 grad(E)=1.643 E(BOND)=92.335 E(ANGL)=80.791 | | E(DIHE)=1.675 E(IMPR)=6.097 E(VDW )=42.901 E(ELEC)=83.231 | | E(HARM)=200.139 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=2.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8270.356 E(kin)=2766.980 temperature=200.794 | | Etotal =-11037.336 grad(E)=22.448 E(BOND)=1041.841 E(ANGL)=810.850 | | E(DIHE)=657.237 E(IMPR)=136.992 E(VDW )=651.994 E(ELEC)=-15092.262 | | E(HARM)=724.782 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=24.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8273.225 E(kin)=2757.205 temperature=200.085 | | Etotal =-11030.430 grad(E)=22.782 E(BOND)=1062.034 E(ANGL)=826.575 | | E(DIHE)=653.503 E(IMPR)=128.230 E(VDW )=693.920 E(ELEC)=-15142.713 | | E(HARM)=723.577 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=18.545 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.113 E(kin)=69.891 temperature=5.072 | | Etotal =68.133 grad(E)=0.820 E(BOND)=57.262 E(ANGL)=40.292 | | E(DIHE)=3.154 E(IMPR)=3.686 E(VDW )=19.479 E(ELEC)=35.835 | | E(HARM)=4.752 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=2.618 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8444.017 E(kin)=2666.821 temperature=193.526 | | Etotal =-11110.838 grad(E)=22.455 E(BOND)=1041.137 E(ANGL)=818.007 | | E(DIHE)=652.786 E(IMPR)=131.961 E(VDW )=667.288 E(ELEC)=-15146.596 | | E(HARM)=700.046 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=18.744 | | 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 150 steps ----------------------- | E(kin)+E(total)=438.902 E(kin)=183.434 temperature=13.311 | | Etotal =315.507 grad(E)=1.441 E(BOND)=83.637 E(ANGL)=70.209 | | E(DIHE)=2.333 E(IMPR)=6.023 E(VDW )=41.329 E(ELEC)=71.090 | | E(HARM)=164.280 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=2.796 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 455926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8271.339 E(kin)=2835.884 temperature=205.794 | | Etotal =-11107.223 grad(E)=21.889 E(BOND)=1010.848 E(ANGL)=779.756 | | E(DIHE)=652.611 E(IMPR)=131.593 E(VDW )=645.354 E(ELEC)=-15067.895 | | E(HARM)=714.879 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=18.298 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8249.564 E(kin)=2758.229 temperature=200.159 | | Etotal =-11007.793 grad(E)=22.825 E(BOND)=1060.392 E(ANGL)=831.481 | | E(DIHE)=655.642 E(IMPR)=135.787 E(VDW )=652.902 E(ELEC)=-15108.711 | | E(HARM)=735.701 E(CDIH)=7.005 E(NCS )=0.000 E(NOE )=22.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.779 E(kin)=55.221 temperature=4.007 | | Etotal =55.525 grad(E)=0.603 E(BOND)=50.244 E(ANGL)=36.116 | | E(DIHE)=2.387 E(IMPR)=3.198 E(VDW )=5.161 E(ELEC)=39.600 | | E(HARM)=18.758 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=4.078 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8395.404 E(kin)=2689.673 temperature=195.184 | | Etotal =-11085.077 grad(E)=22.548 E(BOND)=1045.951 E(ANGL)=821.375 | | E(DIHE)=653.500 E(IMPR)=132.917 E(VDW )=663.692 E(ELEC)=-15137.125 | | E(HARM)=708.959 E(CDIH)=6.093 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=389.385 E(kin)=166.027 temperature=12.048 | | Etotal =278.245 grad(E)=1.294 E(BOND)=77.117 E(ANGL)=63.695 | | E(DIHE)=2.652 E(IMPR)=5.701 E(VDW )=36.422 E(ELEC)=66.720 | | E(HARM)=143.413 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=3.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15152 6.65151 1.68361 velocity [A/ps] : -0.01444 0.01708 0.06762 ang. mom. [amu A/ps] : 15083.54457 38885.67333 137131.65079 kin. ener. [Kcal/mol] : 1.40130 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: 4623 atoms have been selected out of 4623 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1831 atoms have been selected out of 4623 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15152 6.65151 1.68361 velocity [A/ps] : 0.00605 -0.02162 -0.01731 ang. mom. [amu A/ps] : -51055.76202 46104.15948 284849.08811 kin. ener. [Kcal/mol] : 0.22197 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15152 6.65151 1.68361 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)=-7553.687 E(kin)=4268.415 temperature=309.750 | | Etotal =-11822.102 grad(E)=21.454 E(BOND)=1010.848 E(ANGL)=779.756 | | E(DIHE)=652.611 E(IMPR)=131.593 E(VDW )=645.354 E(ELEC)=-15067.895 | | E(HARM)=0.000 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=18.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5361.006 E(kin)=3952.885 temperature=286.853 | | Etotal =-9313.891 grad(E)=29.517 E(BOND)=1692.330 E(ANGL)=1175.916 | | E(DIHE)=647.990 E(IMPR)=163.253 E(VDW )=573.095 E(ELEC)=-14744.594 | | E(HARM)=1144.969 E(CDIH)=8.607 E(NCS )=0.000 E(NOE )=24.545 | | 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)=-6267.069 E(kin)=3771.890 temperature=273.719 | | Etotal =-10038.960 grad(E)=27.310 E(BOND)=1435.791 E(ANGL)=1073.259 | | E(DIHE)=651.627 E(IMPR)=141.946 E(VDW )=646.993 E(ELEC)=-14920.103 | | E(HARM)=902.421 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=22.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=735.351 E(kin)=199.275 temperature=14.461 | | Etotal =640.886 grad(E)=1.632 E(BOND)=125.296 E(ANGL)=95.693 | | E(DIHE)=2.211 E(IMPR)=9.623 E(VDW )=57.004 E(ELEC)=147.130 | | E(HARM)=382.881 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=3.751 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5431.671 E(kin)=4145.242 temperature=300.812 | | Etotal =-9576.912 grad(E)=29.446 E(BOND)=1596.152 E(ANGL)=1234.720 | | E(DIHE)=651.068 E(IMPR)=148.478 E(VDW )=731.762 E(ELEC)=-15009.026 | | E(HARM)=1042.292 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=21.239 | | 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)=-5349.402 E(kin)=4151.253 temperature=301.248 | | Etotal =-9500.655 grad(E)=28.959 E(BOND)=1571.368 E(ANGL)=1179.471 | | E(DIHE)=650.864 E(IMPR)=151.204 E(VDW )=626.196 E(ELEC)=-14787.714 | | E(HARM)=1079.506 E(CDIH)=8.058 E(NCS )=0.000 E(NOE )=20.392 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.778 E(kin)=83.632 temperature=6.069 | | Etotal =93.288 grad(E)=0.620 E(BOND)=73.157 E(ANGL)=49.535 | | E(DIHE)=1.777 E(IMPR)=5.226 E(VDW )=48.524 E(ELEC)=86.754 | | E(HARM)=20.037 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=2.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5808.236 E(kin)=3961.571 temperature=287.483 | | Etotal =-9769.807 grad(E)=28.134 E(BOND)=1503.579 E(ANGL)=1126.365 | | E(DIHE)=651.246 E(IMPR)=146.575 E(VDW )=636.594 E(ELEC)=-14853.908 | | E(HARM)=990.964 E(CDIH)=7.426 E(NCS )=0.000 E(NOE )=21.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=693.930 E(kin)=243.580 temperature=17.676 | | Etotal =531.189 grad(E)=1.484 E(BOND)=122.967 E(ANGL)=92.875 | | E(DIHE)=2.042 E(IMPR)=9.021 E(VDW )=53.945 E(ELEC)=137.726 | | E(HARM)=285.201 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=3.328 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5397.058 E(kin)=4078.540 temperature=295.972 | | Etotal =-9475.598 grad(E)=28.952 E(BOND)=1564.674 E(ANGL)=1173.461 | | E(DIHE)=660.181 E(IMPR)=140.284 E(VDW )=618.972 E(ELEC)=-14755.115 | | E(HARM)=1095.586 E(CDIH)=7.334 E(NCS )=0.000 E(NOE )=19.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5468.856 E(kin)=4126.071 temperature=299.421 | | Etotal =-9594.926 grad(E)=28.711 E(BOND)=1547.353 E(ANGL)=1148.139 | | E(DIHE)=652.110 E(IMPR)=140.147 E(VDW )=644.449 E(ELEC)=-14809.686 | | E(HARM)=1051.509 E(CDIH)=8.812 E(NCS )=0.000 E(NOE )=22.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.910 E(kin)=77.679 temperature=5.637 | | Etotal =86.548 grad(E)=0.654 E(BOND)=59.757 E(ANGL)=42.350 | | E(DIHE)=4.138 E(IMPR)=3.926 E(VDW )=43.147 E(ELEC)=69.661 | | E(HARM)=25.181 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=2.924 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5695.109 E(kin)=4016.405 temperature=291.462 | | Etotal =-9711.514 grad(E)=28.327 E(BOND)=1518.171 E(ANGL)=1133.623 | | E(DIHE)=651.534 E(IMPR)=144.432 E(VDW )=639.213 E(ELEC)=-14839.168 | | E(HARM)=1011.145 E(CDIH)=7.888 E(NCS )=0.000 E(NOE )=21.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=589.052 E(kin)=218.126 temperature=15.829 | | Etotal =444.298 grad(E)=1.298 E(BOND)=108.151 E(ANGL)=80.335 | | E(DIHE)=2.941 E(IMPR)=8.281 E(VDW )=50.738 E(ELEC)=121.234 | | E(HARM)=235.058 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=3.226 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 455987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5534.493 E(kin)=4285.330 temperature=310.978 | | Etotal =-9819.824 grad(E)=27.787 E(BOND)=1471.108 E(ANGL)=1099.538 | | E(DIHE)=656.402 E(IMPR)=152.586 E(VDW )=660.027 E(ELEC)=-14856.085 | | E(HARM)=973.543 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=15.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5417.112 E(kin)=4161.602 temperature=301.999 | | Etotal =-9578.714 grad(E)=28.805 E(BOND)=1554.726 E(ANGL)=1153.733 | | E(DIHE)=659.013 E(IMPR)=154.278 E(VDW )=641.777 E(ELEC)=-14830.165 | | E(HARM)=1058.108 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=21.472 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.615 E(kin)=61.226 temperature=4.443 | | Etotal =91.006 grad(E)=0.494 E(BOND)=66.348 E(ANGL)=30.543 | | E(DIHE)=2.363 E(IMPR)=6.636 E(VDW )=12.312 E(ELEC)=64.819 | | E(HARM)=33.910 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=2.581 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5625.610 E(kin)=4052.704 temperature=294.097 | | Etotal =-9678.314 grad(E)=28.446 E(BOND)=1527.309 E(ANGL)=1138.651 | | E(DIHE)=653.404 E(IMPR)=146.893 E(VDW )=639.854 E(ELEC)=-14836.917 | | E(HARM)=1022.886 E(CDIH)=8.002 E(NCS )=0.000 E(NOE )=21.604 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=524.685 E(kin)=201.430 temperature=14.617 | | Etotal =391.699 grad(E)=1.170 E(BOND)=100.616 E(ANGL)=71.759 | | E(DIHE)=4.286 E(IMPR)=8.979 E(VDW )=44.383 E(ELEC)=109.950 | | E(HARM)=205.281 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=3.079 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15219 6.65856 1.68459 velocity [A/ps] : -0.03278 0.03152 -0.00684 ang. mom. [amu A/ps] : 245371.65714 106013.08417 100939.65238 kin. ener. [Kcal/mol] : 0.58430 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: 4623 atoms have been selected out of 4623 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1831 atoms have been selected out of 4623 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15219 6.65856 1.68459 velocity [A/ps] : 0.03209 0.02001 -0.00450 ang. mom. [amu A/ps] : 29929.91593 113902.24884 93389.17116 kin. ener. [Kcal/mol] : 0.40061 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15219 6.65856 1.68459 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)=-5299.920 E(kin)=5493.447 temperature=398.649 | | Etotal =-10793.366 grad(E)=27.245 E(BOND)=1471.108 E(ANGL)=1099.538 | | E(DIHE)=656.402 E(IMPR)=152.586 E(VDW )=660.027 E(ELEC)=-14856.085 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=15.419 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 455895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2571.551 E(kin)=5265.264 temperature=382.090 | | Etotal =-7836.814 grad(E)=35.015 E(BOND)=2173.375 E(ANGL)=1554.789 | | E(DIHE)=653.474 E(IMPR)=171.688 E(VDW )=501.678 E(ELEC)=-14454.099 | | E(HARM)=1522.997 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=33.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3698.793 E(kin)=5063.631 temperature=367.458 | | Etotal =-8762.424 grad(E)=32.482 E(BOND)=1901.858 E(ANGL)=1388.605 | | E(DIHE)=656.807 E(IMPR)=153.673 E(VDW )=638.788 E(ELEC)=-14684.252 | | E(HARM)=1148.965 E(CDIH)=8.271 E(NCS )=0.000 E(NOE )=24.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=903.971 E(kin)=222.963 temperature=16.180 | | Etotal =783.651 grad(E)=1.655 E(BOND)=148.748 E(ANGL)=103.656 | | E(DIHE)=2.650 E(IMPR)=8.742 E(VDW )=90.582 E(ELEC)=159.478 | | E(HARM)=503.533 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=5.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2585.291 E(kin)=5483.829 temperature=397.951 | | Etotal =-8069.121 grad(E)=35.007 E(BOND)=2158.672 E(ANGL)=1632.032 | | E(DIHE)=654.892 E(IMPR)=164.537 E(VDW )=724.267 E(ELEC)=-14773.818 | | E(HARM)=1338.340 E(CDIH)=13.854 E(NCS )=0.000 E(NOE )=18.103 | | 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)=-2527.349 E(kin)=5519.997 temperature=400.575 | | Etotal =-8047.346 grad(E)=34.357 E(BOND)=2091.984 E(ANGL)=1527.869 | | E(DIHE)=654.610 E(IMPR)=167.017 E(VDW )=580.483 E(ELEC)=-14498.047 | | E(HARM)=1392.175 E(CDIH)=10.651 E(NCS )=0.000 E(NOE )=25.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.770 E(kin)=83.886 temperature=6.087 | | Etotal =87.881 grad(E)=0.655 E(BOND)=74.071 E(ANGL)=60.018 | | E(DIHE)=3.447 E(IMPR)=4.558 E(VDW )=73.829 E(ELEC)=105.905 | | E(HARM)=41.559 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=4.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3113.071 E(kin)=5291.814 temperature=384.016 | | Etotal =-8404.885 grad(E)=33.420 E(BOND)=1996.921 E(ANGL)=1458.237 | | E(DIHE)=655.708 E(IMPR)=160.345 E(VDW )=609.635 E(ELEC)=-14591.149 | | E(HARM)=1270.570 E(CDIH)=9.461 E(NCS )=0.000 E(NOE )=25.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=867.201 E(kin)=283.623 temperature=20.582 | | Etotal =662.382 grad(E)=1.569 E(BOND)=151.139 E(ANGL)=109.645 | | E(DIHE)=3.265 E(IMPR)=9.649 E(VDW )=87.623 E(ELEC)=164.294 | | E(HARM)=377.391 E(CDIH)=2.674 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 456755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2694.710 E(kin)=5437.112 temperature=394.560 | | Etotal =-8131.821 grad(E)=34.144 E(BOND)=2064.199 E(ANGL)=1522.548 | | E(DIHE)=653.336 E(IMPR)=165.770 E(VDW )=637.909 E(ELEC)=-14556.818 | | E(HARM)=1339.179 E(CDIH)=12.090 E(NCS )=0.000 E(NOE )=29.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2699.457 E(kin)=5527.238 temperature=401.101 | | Etotal =-8226.695 grad(E)=34.046 E(BOND)=2059.246 E(ANGL)=1514.089 | | E(DIHE)=655.231 E(IMPR)=152.358 E(VDW )=656.401 E(ELEC)=-14604.204 | | E(HARM)=1303.977 E(CDIH)=11.405 E(NCS )=0.000 E(NOE )=24.801 | | 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)=55.023 E(kin)=76.611 temperature=5.560 | | Etotal =79.305 grad(E)=0.561 E(BOND)=58.625 E(ANGL)=43.880 | | E(DIHE)=1.713 E(IMPR)=7.113 E(VDW )=46.522 E(ELEC)=64.855 | | E(HARM)=20.848 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=3.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2975.200 E(kin)=5370.289 temperature=389.711 | | Etotal =-8345.488 grad(E)=33.629 E(BOND)=2017.696 E(ANGL)=1476.854 | | E(DIHE)=655.549 E(IMPR)=157.682 E(VDW )=625.224 E(ELEC)=-14595.501 | | E(HARM)=1281.706 E(CDIH)=10.109 E(NCS )=0.000 E(NOE )=25.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=735.109 E(kin)=260.578 temperature=18.910 | | Etotal =549.229 grad(E)=1.354 E(BOND)=131.292 E(ANGL)=96.694 | | E(DIHE)=2.852 E(IMPR)=9.650 E(VDW )=79.536 E(ELEC)=139.410 | | E(HARM)=308.775 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=4.571 | | 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 456445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2742.254 E(kin)=5691.290 temperature=413.006 | | Etotal =-8433.543 grad(E)=32.691 E(BOND)=1916.897 E(ANGL)=1440.578 | | E(DIHE)=662.405 E(IMPR)=177.317 E(VDW )=655.255 E(ELEC)=-14527.476 | | E(HARM)=1206.876 E(CDIH)=7.025 E(NCS )=0.000 E(NOE )=27.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2657.477 E(kin)=5525.349 temperature=400.964 | | Etotal =-8182.826 grad(E)=34.103 E(BOND)=2056.813 E(ANGL)=1521.799 | | E(DIHE)=659.238 E(IMPR)=172.095 E(VDW )=615.078 E(ELEC)=-14580.667 | | E(HARM)=1335.017 E(CDIH)=9.524 E(NCS )=0.000 E(NOE )=28.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.030 E(kin)=65.713 temperature=4.769 | | Etotal =83.063 grad(E)=0.550 E(BOND)=72.924 E(ANGL)=40.121 | | E(DIHE)=5.186 E(IMPR)=6.211 E(VDW )=29.529 E(ELEC)=55.951 | | E(HARM)=61.119 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=3.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2895.769 E(kin)=5409.054 temperature=392.524 | | Etotal =-8304.823 grad(E)=33.747 E(BOND)=2027.475 E(ANGL)=1488.091 | | E(DIHE)=656.471 E(IMPR)=161.286 E(VDW )=622.687 E(ELEC)=-14591.792 | | E(HARM)=1295.034 E(CDIH)=9.963 E(NCS )=0.000 E(NOE )=25.963 | | 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 200 steps ----------------------- | E(kin)+E(total)=651.582 E(kin)=237.726 temperature=17.251 | | Etotal =482.623 grad(E)=1.222 E(BOND)=120.601 E(ANGL)=88.280 | | E(DIHE)=3.921 E(IMPR)=10.883 E(VDW )=70.582 E(ELEC)=124.097 | | E(HARM)=270.136 E(CDIH)=2.865 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.16059 6.65676 1.68598 velocity [A/ps] : -0.04279 -0.01111 0.00548 ang. mom. [amu A/ps] :-310675.18861-222196.28031 103523.69431 kin. ener. [Kcal/mol] : 0.54816 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: 4623 atoms have been selected out of 4623 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1831 atoms have been selected out of 4623 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.16059 6.65676 1.68598 velocity [A/ps] : 0.06109 -0.04313 -0.00361 ang. mom. [amu A/ps] : -6999.98762 -31390.63686 181634.05784 kin. ener. [Kcal/mol] : 1.54839 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.16059 6.65676 1.68598 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)=-2669.225 E(kin)=6971.195 temperature=505.886 | | Etotal =-9640.420 grad(E)=32.207 E(BOND)=1916.897 E(ANGL)=1440.578 | | E(DIHE)=662.405 E(IMPR)=177.317 E(VDW )=655.255 E(ELEC)=-14527.476 | | E(HARM)=0.000 E(CDIH)=7.025 E(NCS )=0.000 E(NOE )=27.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=376.773 E(kin)=6711.029 temperature=487.006 | | Etotal =-6334.256 grad(E)=38.745 E(BOND)=2594.457 E(ANGL)=1898.597 | | E(DIHE)=659.541 E(IMPR)=182.531 E(VDW )=550.686 E(ELEC)=-14054.379 | | E(HARM)=1795.007 E(CDIH)=10.345 E(NCS )=0.000 E(NOE )=28.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-998.578 E(kin)=6386.781 temperature=463.476 | | Etotal =-7385.359 grad(E)=36.579 E(BOND)=2342.319 E(ANGL)=1757.148 | | E(DIHE)=661.568 E(IMPR)=175.530 E(VDW )=607.071 E(ELEC)=-14364.004 | | E(HARM)=1390.509 E(CDIH)=12.053 E(NCS )=0.000 E(NOE )=32.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1037.144 E(kin)=234.766 temperature=17.036 | | Etotal =960.339 grad(E)=1.580 E(BOND)=166.687 E(ANGL)=133.895 | | E(DIHE)=3.207 E(IMPR)=8.981 E(VDW )=71.166 E(ELEC)=176.798 | | E(HARM)=627.745 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=4.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=173.857 E(kin)=6805.734 temperature=493.879 | | Etotal =-6631.876 grad(E)=39.058 E(BOND)=2592.504 E(ANGL)=2004.416 | | E(DIHE)=662.099 E(IMPR)=188.224 E(VDW )=570.731 E(ELEC)=-14320.020 | | E(HARM)=1627.469 E(CDIH)=13.713 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=276.845 E(kin)=6927.468 temperature=502.713 | | Etotal =-6650.624 grad(E)=38.365 E(BOND)=2538.905 E(ANGL)=1891.665 | | E(DIHE)=664.587 E(IMPR)=173.421 E(VDW )=577.870 E(ELEC)=-14161.647 | | E(HARM)=1621.019 E(CDIH)=13.690 E(NCS )=0.000 E(NOE )=29.865 | | 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 50 steps ----------------------- | E(kin)+E(total)=101.139 E(kin)=87.081 temperature=6.319 | | Etotal =124.753 grad(E)=0.556 E(BOND)=94.203 E(ANGL)=64.042 | | E(DIHE)=2.020 E(IMPR)=7.844 E(VDW )=21.315 E(ELEC)=88.375 | | E(HARM)=52.389 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=5.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-360.867 E(kin)=6657.124 temperature=483.094 | | Etotal =-7017.991 grad(E)=37.472 E(BOND)=2440.612 E(ANGL)=1824.407 | | E(DIHE)=663.077 E(IMPR)=174.476 E(VDW )=592.471 E(ELEC)=-14262.825 | | E(HARM)=1505.764 E(CDIH)=12.871 E(NCS )=0.000 E(NOE )=31.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=974.487 E(kin)=323.164 temperature=23.451 | | Etotal =777.088 grad(E)=1.483 E(BOND)=167.305 E(ANGL)=124.653 | | E(DIHE)=3.076 E(IMPR)=8.497 E(VDW )=54.522 E(ELEC)=172.543 | | E(HARM)=460.095 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=5.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=171.269 E(kin)=6834.107 temperature=495.938 | | Etotal =-6662.839 grad(E)=38.299 E(BOND)=2502.010 E(ANGL)=1861.037 | | E(DIHE)=664.357 E(IMPR)=179.104 E(VDW )=605.724 E(ELEC)=-14083.958 | | E(HARM)=1568.174 E(CDIH)=11.545 E(NCS )=0.000 E(NOE )=29.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=193.364 E(kin)=6889.799 temperature=499.979 | | Etotal =-6696.435 grad(E)=38.235 E(BOND)=2528.192 E(ANGL)=1872.401 | | E(DIHE)=662.004 E(IMPR)=180.688 E(VDW )=625.354 E(ELEC)=-14229.764 | | E(HARM)=1623.338 E(CDIH)=12.271 E(NCS )=0.000 E(NOE )=29.079 | | 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)=17.726 E(kin)=72.950 temperature=5.294 | | Etotal =74.050 grad(E)=0.607 E(BOND)=75.722 E(ANGL)=60.949 | | E(DIHE)=3.439 E(IMPR)=4.553 E(VDW )=22.487 E(ELEC)=65.999 | | E(HARM)=44.304 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=8.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-176.123 E(kin)=6734.683 temperature=488.723 | | Etotal =-6910.806 grad(E)=37.726 E(BOND)=2469.806 E(ANGL)=1840.405 | | E(DIHE)=662.720 E(IMPR)=176.546 E(VDW )=603.432 E(ELEC)=-14251.805 | | E(HARM)=1544.956 E(CDIH)=12.671 E(NCS )=0.000 E(NOE )=30.464 | | 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 150 steps ----------------------- | E(kin)+E(total)=837.525 E(kin)=288.838 temperature=20.960 | | Etotal =653.745 grad(E)=1.311 E(BOND)=149.253 E(ANGL)=110.041 | | E(DIHE)=3.241 E(IMPR)=7.976 E(VDW )=48.894 E(ELEC)=146.773 | | E(HARM)=380.594 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=6.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=47.620 E(kin)=7061.413 temperature=512.433 | | Etotal =-7013.792 grad(E)=37.194 E(BOND)=2424.700 E(ANGL)=1752.261 | | E(DIHE)=676.037 E(IMPR)=162.916 E(VDW )=581.102 E(ELEC)=-14151.945 | | E(HARM)=1500.562 E(CDIH)=11.406 E(NCS )=0.000 E(NOE )=29.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=194.713 E(kin)=6916.297 temperature=501.902 | | Etotal =-6721.584 grad(E)=38.164 E(BOND)=2513.796 E(ANGL)=1879.938 | | E(DIHE)=669.405 E(IMPR)=170.771 E(VDW )=628.056 E(ELEC)=-14203.272 | | E(HARM)=1581.166 E(CDIH)=10.062 E(NCS )=0.000 E(NOE )=28.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.869 E(kin)=85.481 temperature=6.203 | | Etotal =116.407 grad(E)=0.636 E(BOND)=76.527 E(ANGL)=66.588 | | E(DIHE)=3.891 E(IMPR)=8.584 E(VDW )=22.571 E(ELEC)=72.885 | | E(HARM)=33.211 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=4.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-83.414 E(kin)=6780.086 temperature=492.017 | | Etotal =-6863.500 grad(E)=37.836 E(BOND)=2480.803 E(ANGL)=1850.288 | | E(DIHE)=664.391 E(IMPR)=175.103 E(VDW )=609.588 E(ELEC)=-14239.672 | | E(HARM)=1554.008 E(CDIH)=12.019 E(NCS )=0.000 E(NOE )=29.971 | | 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 200 steps ----------------------- | E(kin)+E(total)=743.282 E(kin)=265.673 temperature=19.279 | | Etotal =575.011 grad(E)=1.194 E(BOND)=136.140 E(ANGL)=102.388 | | E(DIHE)=4.477 E(IMPR)=8.508 E(VDW )=45.100 E(ELEC)=133.889 | | E(HARM)=330.394 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=6.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : 0.02642 -0.02417 -0.12249 ang. mom. [amu A/ps] : 55830.23574 136266.92674 185491.78906 kin. ener. [Kcal/mol] : 4.49837 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: 4623 atoms have been selected out of 4623 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4623 SELRPN: 0 atoms have been selected out of 4623 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : -0.01273 -0.04109 -0.03929 ang. mom. [amu A/ps] : 58905.12373 57797.85680 181320.43612 kin. ener. [Kcal/mol] : 0.93744 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 12343 exclusions, 4287 interactions(1-4) and 8056 GB exclusions NBONDS: found 456753 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)=-381.113 E(kin)=6781.168 temperature=492.096 | | Etotal =-7162.280 grad(E)=36.747 E(BOND)=2424.700 E(ANGL)=1752.261 | | E(DIHE)=2028.110 E(IMPR)=162.916 E(VDW )=581.102 E(ELEC)=-14151.945 | | E(HARM)=0.000 E(CDIH)=11.406 E(NCS )=0.000 E(NOE )=29.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-141.934 E(kin)=6994.371 temperature=507.568 | | Etotal =-7136.305 grad(E)=36.512 E(BOND)=2287.268 E(ANGL)=1936.353 | | E(DIHE)=1734.177 E(IMPR)=184.929 E(VDW )=527.730 E(ELEC)=-13861.741 | | E(HARM)=0.000 E(CDIH)=17.663 E(NCS )=0.000 E(NOE )=37.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-132.123 E(kin)=6864.457 temperature=498.140 | | Etotal =-6996.580 grad(E)=36.623 E(BOND)=2388.235 E(ANGL)=1941.165 | | E(DIHE)=1839.921 E(IMPR)=180.097 E(VDW )=722.803 E(ELEC)=-14115.724 | | E(HARM)=0.000 E(CDIH)=15.370 E(NCS )=0.000 E(NOE )=31.553 | | 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 50 steps ----------------------- | E(kin)+E(total)=125.050 E(kin)=94.605 temperature=6.865 | | Etotal =122.834 grad(E)=0.292 E(BOND)=75.794 E(ANGL)=66.390 | | E(DIHE)=80.702 E(IMPR)=7.423 E(VDW )=119.706 E(ELEC)=131.923 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=6.024 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 458258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-465.418 E(kin)=6894.365 temperature=500.310 | | Etotal =-7359.784 grad(E)=36.532 E(BOND)=2270.292 E(ANGL)=2009.376 | | E(DIHE)=1659.281 E(IMPR)=199.796 E(VDW )=295.152 E(ELEC)=-13865.892 | | E(HARM)=0.000 E(CDIH)=17.794 E(NCS )=0.000 E(NOE )=54.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-347.166 E(kin)=6929.067 temperature=502.829 | | Etotal =-7276.232 grad(E)=36.291 E(BOND)=2336.055 E(ANGL)=2023.505 | | E(DIHE)=1657.877 E(IMPR)=205.392 E(VDW )=358.202 E(ELEC)=-13915.198 | | E(HARM)=0.000 E(CDIH)=15.777 E(NCS )=0.000 E(NOE )=42.158 | | 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 50 steps ----------------------- | E(kin)+E(total)=97.655 E(kin)=63.996 temperature=4.644 | | Etotal =101.288 grad(E)=0.346 E(BOND)=68.842 E(ANGL)=41.740 | | E(DIHE)=28.181 E(IMPR)=6.445 E(VDW )=89.719 E(ELEC)=53.750 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-239.644 E(kin)=6896.762 temperature=500.484 | | Etotal =-7136.406 grad(E)=36.457 E(BOND)=2362.145 E(ANGL)=1982.335 | | E(DIHE)=1748.899 E(IMPR)=192.744 E(VDW )=540.502 E(ELEC)=-14015.461 | | E(HARM)=0.000 E(CDIH)=15.574 E(NCS )=0.000 E(NOE )=36.855 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.396 E(kin)=86.985 temperature=6.312 | | Etotal =179.513 grad(E)=0.361 E(BOND)=76.959 E(ANGL)=69.064 | | E(DIHE)=109.263 E(IMPR)=14.432 E(VDW )=210.768 E(ELEC)=142.123 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=7.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-730.374 E(kin)=6951.537 temperature=504.459 | | Etotal =-7681.911 grad(E)=35.906 E(BOND)=2197.860 E(ANGL)=2016.719 | | E(DIHE)=1561.884 E(IMPR)=233.963 E(VDW )=451.849 E(ELEC)=-14192.866 | | E(HARM)=0.000 E(CDIH)=11.754 E(NCS )=0.000 E(NOE )=36.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-569.211 E(kin)=6923.601 temperature=502.432 | | Etotal =-7492.812 grad(E)=35.997 E(BOND)=2301.657 E(ANGL)=1997.776 | | E(DIHE)=1601.806 E(IMPR)=210.040 E(VDW )=363.251 E(ELEC)=-14034.779 | | E(HARM)=0.000 E(CDIH)=16.994 E(NCS )=0.000 E(NOE )=50.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.265 E(kin)=60.165 temperature=4.366 | | Etotal =119.245 grad(E)=0.360 E(BOND)=74.404 E(ANGL)=26.845 | | E(DIHE)=32.010 E(IMPR)=10.373 E(VDW )=60.465 E(ELEC)=128.891 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=10.175 | | 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)=-349.500 E(kin)=6905.708 temperature=501.134 | | Etotal =-7255.208 grad(E)=36.304 E(BOND)=2341.982 E(ANGL)=1987.482 | | E(DIHE)=1699.868 E(IMPR)=198.509 E(VDW )=481.419 E(ELEC)=-14021.900 | | E(HARM)=0.000 E(CDIH)=16.047 E(NCS )=0.000 E(NOE )=41.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.540 E(kin)=80.069 temperature=5.810 | | Etotal =233.347 grad(E)=0.420 E(BOND)=81.282 E(ANGL)=58.933 | | E(DIHE)=114.493 E(IMPR)=15.531 E(VDW )=194.463 E(ELEC)=138.154 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=10.715 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-942.361 E(kin)=6834.441 temperature=495.962 | | Etotal =-7776.803 grad(E)=35.539 E(BOND)=2256.434 E(ANGL)=2054.328 | | E(DIHE)=1545.451 E(IMPR)=254.669 E(VDW )=425.041 E(ELEC)=-14371.108 | | E(HARM)=0.000 E(CDIH)=13.037 E(NCS )=0.000 E(NOE )=45.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-849.332 E(kin)=6912.755 temperature=501.645 | | Etotal =-7762.087 grad(E)=35.692 E(BOND)=2265.074 E(ANGL)=1986.805 | | E(DIHE)=1553.230 E(IMPR)=231.889 E(VDW )=435.034 E(ELEC)=-14288.020 | | E(HARM)=0.000 E(CDIH)=15.230 E(NCS )=0.000 E(NOE )=38.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.490 E(kin)=51.996 temperature=3.773 | | Etotal =85.777 grad(E)=0.346 E(BOND)=66.705 E(ANGL)=40.801 | | E(DIHE)=13.459 E(IMPR)=10.925 E(VDW )=24.523 E(ELEC)=77.653 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=5.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-474.458 E(kin)=6907.470 temperature=501.261 | | Etotal =-7381.928 grad(E)=36.151 E(BOND)=2322.755 E(ANGL)=1987.313 | | E(DIHE)=1663.209 E(IMPR)=206.854 E(VDW )=469.823 E(ELEC)=-14088.430 | | E(HARM)=0.000 E(CDIH)=15.843 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=283.787 E(kin)=74.118 temperature=5.379 | | Etotal =301.415 grad(E)=0.482 E(BOND)=84.714 E(ANGL)=54.965 | | E(DIHE)=117.934 E(IMPR)=20.485 E(VDW )=170.046 E(ELEC)=170.591 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=9.716 | | 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 473781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-905.528 E(kin)=6957.227 temperature=504.872 | | Etotal =-7862.755 grad(E)=34.946 E(BOND)=2229.474 E(ANGL)=1956.872 | | E(DIHE)=1565.651 E(IMPR)=223.825 E(VDW )=431.067 E(ELEC)=-14315.660 | | E(HARM)=0.000 E(CDIH)=12.541 E(NCS )=0.000 E(NOE )=33.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-917.310 E(kin)=6887.419 temperature=499.806 | | Etotal =-7804.729 grad(E)=35.515 E(BOND)=2248.784 E(ANGL)=2013.376 | | E(DIHE)=1542.786 E(IMPR)=229.825 E(VDW )=428.336 E(ELEC)=-14323.069 | | E(HARM)=0.000 E(CDIH)=13.387 E(NCS )=0.000 E(NOE )=41.846 | | 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)=24.534 E(kin)=44.780 temperature=3.250 | | Etotal =48.195 grad(E)=0.253 E(BOND)=55.721 E(ANGL)=32.798 | | E(DIHE)=13.777 E(IMPR)=11.808 E(VDW )=16.323 E(ELEC)=55.570 | | E(HARM)=0.000 E(CDIH)=2.694 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-563.028 E(kin)=6903.460 temperature=500.970 | | Etotal =-7466.488 grad(E)=36.024 E(BOND)=2307.961 E(ANGL)=1992.525 | | E(DIHE)=1639.124 E(IMPR)=211.449 E(VDW )=461.525 E(ELEC)=-14135.358 | | E(HARM)=0.000 E(CDIH)=15.352 E(NCS )=0.000 E(NOE )=40.934 | | 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 250 steps ----------------------- | E(kin)+E(total)=309.722 E(kin)=69.715 temperature=5.059 | | Etotal =318.978 grad(E)=0.513 E(BOND)=85.075 E(ANGL)=52.352 | | E(DIHE)=116.125 E(IMPR)=21.167 E(VDW )=153.170 E(ELEC)=180.852 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=9.098 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1123.679 E(kin)=6856.326 temperature=497.550 | | Etotal =-7980.005 grad(E)=35.475 E(BOND)=2308.780 E(ANGL)=2027.912 | | E(DIHE)=1564.844 E(IMPR)=225.349 E(VDW )=490.589 E(ELEC)=-14652.167 | | E(HARM)=0.000 E(CDIH)=13.432 E(NCS )=0.000 E(NOE )=41.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1043.361 E(kin)=6915.677 temperature=501.857 | | Etotal =-7959.038 grad(E)=35.406 E(BOND)=2239.981 E(ANGL)=1983.925 | | E(DIHE)=1557.868 E(IMPR)=225.999 E(VDW )=443.755 E(ELEC)=-14466.633 | | E(HARM)=0.000 E(CDIH)=15.072 E(NCS )=0.000 E(NOE )=40.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.990 E(kin)=46.643 temperature=3.385 | | Etotal =80.926 grad(E)=0.291 E(BOND)=61.706 E(ANGL)=32.793 | | E(DIHE)=9.462 E(IMPR)=5.242 E(VDW )=42.506 E(ELEC)=89.871 | | E(HARM)=0.000 E(CDIH)=3.305 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 300 steps ----------------------------- | E(kin)+E(total)=-643.084 E(kin)=6905.496 temperature=501.118 | | Etotal =-7548.580 grad(E)=35.921 E(BOND)=2296.631 E(ANGL)=1991.092 | | E(DIHE)=1625.581 E(IMPR)=213.874 E(VDW )=458.564 E(ELEC)=-14190.570 | | E(HARM)=0.000 E(CDIH)=15.305 E(NCS )=0.000 E(NOE )=40.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=336.230 E(kin)=66.584 temperature=4.832 | | Etotal =345.798 grad(E)=0.535 E(BOND)=85.486 E(ANGL)=49.734 | | E(DIHE)=110.315 E(IMPR)=20.183 E(VDW )=141.053 E(ELEC)=209.391 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=8.405 | | 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 489766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1328.191 E(kin)=7000.112 temperature=507.984 | | Etotal =-8328.303 grad(E)=34.764 E(BOND)=2205.630 E(ANGL)=1939.792 | | E(DIHE)=1554.116 E(IMPR)=233.003 E(VDW )=450.101 E(ELEC)=-14768.114 | | E(HARM)=0.000 E(CDIH)=18.679 E(NCS )=0.000 E(NOE )=38.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1257.566 E(kin)=6918.277 temperature=502.046 | | Etotal =-8175.843 grad(E)=35.187 E(BOND)=2220.062 E(ANGL)=1984.024 | | E(DIHE)=1556.159 E(IMPR)=226.614 E(VDW )=511.561 E(ELEC)=-14734.676 | | E(HARM)=0.000 E(CDIH)=15.398 E(NCS )=0.000 E(NOE )=45.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.521 E(kin)=42.195 temperature=3.062 | | Etotal =54.226 grad(E)=0.191 E(BOND)=53.125 E(ANGL)=31.563 | | E(DIHE)=10.457 E(IMPR)=8.747 E(VDW )=23.435 E(ELEC)=58.521 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=4.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-730.867 E(kin)=6907.322 temperature=501.251 | | Etotal =-7638.189 grad(E)=35.816 E(BOND)=2285.692 E(ANGL)=1990.082 | | E(DIHE)=1615.664 E(IMPR)=215.694 E(VDW )=466.135 E(ELEC)=-14268.300 | | E(HARM)=0.000 E(CDIH)=15.318 E(NCS )=0.000 E(NOE )=41.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=378.935 E(kin)=63.831 temperature=4.632 | | Etotal =388.706 grad(E)=0.563 E(BOND)=85.936 E(ANGL)=47.629 | | E(DIHE)=105.056 E(IMPR)=19.493 E(VDW )=132.197 E(ELEC)=272.619 | | E(HARM)=0.000 E(CDIH)=3.827 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 | ------------------------------------------------------------------------------- NBONDS: found 497245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1379.787 E(kin)=6848.966 temperature=497.016 | | Etotal =-8228.752 grad(E)=35.187 E(BOND)=2259.277 E(ANGL)=1941.007 | | E(DIHE)=1542.479 E(IMPR)=221.571 E(VDW )=390.379 E(ELEC)=-14657.049 | | E(HARM)=0.000 E(CDIH)=16.476 E(NCS )=0.000 E(NOE )=57.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1367.295 E(kin)=6893.240 temperature=500.229 | | Etotal =-8260.535 grad(E)=35.059 E(BOND)=2198.979 E(ANGL)=1975.276 | | E(DIHE)=1552.468 E(IMPR)=224.531 E(VDW )=384.312 E(ELEC)=-14657.905 | | E(HARM)=0.000 E(CDIH)=17.973 E(NCS )=0.000 E(NOE )=43.831 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.744 E(kin)=37.772 temperature=2.741 | | Etotal =38.823 grad(E)=0.187 E(BOND)=56.783 E(ANGL)=26.425 | | E(DIHE)=10.862 E(IMPR)=8.685 E(VDW )=21.464 E(ELEC)=44.310 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=10.175 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-810.421 E(kin)=6905.562 temperature=501.123 | | Etotal =-7715.982 grad(E)=35.721 E(BOND)=2274.853 E(ANGL)=1988.231 | | E(DIHE)=1607.764 E(IMPR)=216.798 E(VDW )=455.907 E(ELEC)=-14317.000 | | E(HARM)=0.000 E(CDIH)=15.650 E(NCS )=0.000 E(NOE )=41.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=412.296 E(kin)=61.361 temperature=4.453 | | Etotal =418.039 grad(E)=0.587 E(BOND)=87.677 E(ANGL)=45.784 | | E(DIHE)=100.542 E(IMPR)=18.720 E(VDW )=126.812 E(ELEC)=286.145 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=8.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1384.134 E(kin)=6982.025 temperature=506.672 | | Etotal =-8366.159 grad(E)=34.856 E(BOND)=2179.840 E(ANGL)=1979.790 | | E(DIHE)=1513.359 E(IMPR)=231.444 E(VDW )=325.392 E(ELEC)=-14644.864 | | E(HARM)=0.000 E(CDIH)=8.295 E(NCS )=0.000 E(NOE )=40.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1371.106 E(kin)=6894.053 temperature=500.288 | | Etotal =-8265.159 grad(E)=35.012 E(BOND)=2199.378 E(ANGL)=1969.126 | | E(DIHE)=1523.667 E(IMPR)=225.663 E(VDW )=381.273 E(ELEC)=-14618.635 | | E(HARM)=0.000 E(CDIH)=13.927 E(NCS )=0.000 E(NOE )=40.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.664 E(kin)=47.087 temperature=3.417 | | Etotal =51.422 grad(E)=0.281 E(BOND)=48.422 E(ANGL)=23.656 | | E(DIHE)=10.420 E(IMPR)=5.499 E(VDW )=33.856 E(ELEC)=47.669 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=5.771 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-872.719 E(kin)=6904.283 temperature=501.030 | | Etotal =-7777.002 grad(E)=35.643 E(BOND)=2266.467 E(ANGL)=1986.109 | | E(DIHE)=1598.420 E(IMPR)=217.783 E(VDW )=447.614 E(ELEC)=-14350.515 | | E(HARM)=0.000 E(CDIH)=15.459 E(NCS )=0.000 E(NOE )=41.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=426.862 E(kin)=60.052 temperature=4.358 | | Etotal =430.605 grad(E)=0.604 E(BOND)=87.500 E(ANGL)=44.289 | | E(DIHE)=98.469 E(IMPR)=17.962 E(VDW )=122.360 E(ELEC)=286.391 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=8.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1442.785 E(kin)=6921.902 temperature=502.309 | | Etotal =-8364.687 grad(E)=34.722 E(BOND)=2200.330 E(ANGL)=2021.233 | | E(DIHE)=1510.261 E(IMPR)=224.083 E(VDW )=477.950 E(ELEC)=-14866.075 | | E(HARM)=0.000 E(CDIH)=26.302 E(NCS )=0.000 E(NOE )=41.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1468.364 E(kin)=6895.368 temperature=500.383 | | Etotal =-8363.732 grad(E)=34.932 E(BOND)=2189.649 E(ANGL)=1974.716 | | E(DIHE)=1523.992 E(IMPR)=236.354 E(VDW )=443.885 E(ELEC)=-14787.118 | | E(HARM)=0.000 E(CDIH)=15.319 E(NCS )=0.000 E(NOE )=39.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.606 E(kin)=46.304 temperature=3.360 | | Etotal =48.670 grad(E)=0.231 E(BOND)=50.686 E(ANGL)=39.683 | | E(DIHE)=12.835 E(IMPR)=10.430 E(VDW )=70.260 E(ELEC)=83.489 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=5.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-932.284 E(kin)=6903.391 temperature=500.965 | | Etotal =-7835.675 grad(E)=35.572 E(BOND)=2258.785 E(ANGL)=1984.969 | | E(DIHE)=1590.977 E(IMPR)=219.640 E(VDW )=447.241 E(ELEC)=-14394.176 | | E(HARM)=0.000 E(CDIH)=15.445 E(NCS )=0.000 E(NOE )=41.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=442.751 E(kin)=58.883 temperature=4.273 | | Etotal =445.082 grad(E)=0.616 E(BOND)=87.628 E(ANGL)=43.983 | | E(DIHE)=96.133 E(IMPR)=18.228 E(VDW )=118.194 E(ELEC)=302.772 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=8.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1625.803 E(kin)=6902.016 temperature=500.866 | | Etotal =-8527.819 grad(E)=34.748 E(BOND)=2245.195 E(ANGL)=1895.484 | | E(DIHE)=1502.368 E(IMPR)=225.189 E(VDW )=342.408 E(ELEC)=-14789.302 | | E(HARM)=0.000 E(CDIH)=22.913 E(NCS )=0.000 E(NOE )=27.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1510.673 E(kin)=6913.580 temperature=501.705 | | Etotal =-8424.253 grad(E)=34.832 E(BOND)=2185.829 E(ANGL)=2003.442 | | E(DIHE)=1509.248 E(IMPR)=227.479 E(VDW )=399.323 E(ELEC)=-14802.472 | | E(HARM)=0.000 E(CDIH)=20.339 E(NCS )=0.000 E(NOE )=32.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.196 E(kin)=42.521 temperature=3.086 | | Etotal =84.567 grad(E)=0.282 E(BOND)=49.289 E(ANGL)=48.554 | | E(DIHE)=9.619 E(IMPR)=2.302 E(VDW )=52.503 E(ELEC)=35.414 | | E(HARM)=0.000 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=3.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-984.864 E(kin)=6904.318 temperature=501.033 | | Etotal =-7889.182 grad(E)=35.504 E(BOND)=2252.153 E(ANGL)=1986.649 | | E(DIHE)=1583.547 E(IMPR)=220.353 E(VDW )=442.885 E(ELEC)=-14431.294 | | E(HARM)=0.000 E(CDIH)=15.890 E(NCS )=0.000 E(NOE )=40.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=454.151 E(kin)=57.662 temperature=4.184 | | Etotal =457.569 grad(E)=0.630 E(BOND)=87.415 E(ANGL)=44.735 | | E(DIHE)=94.667 E(IMPR)=17.539 E(VDW )=114.630 E(ELEC)=311.815 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=8.148 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1658.105 E(kin)=6859.308 temperature=497.766 | | Etotal =-8517.414 grad(E)=34.801 E(BOND)=2233.921 E(ANGL)=2020.229 | | E(DIHE)=1504.696 E(IMPR)=232.317 E(VDW )=417.503 E(ELEC)=-14974.004 | | E(HARM)=0.000 E(CDIH)=13.990 E(NCS )=0.000 E(NOE )=33.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1670.340 E(kin)=6892.058 temperature=500.143 | | Etotal =-8562.398 grad(E)=34.620 E(BOND)=2163.437 E(ANGL)=1974.081 | | E(DIHE)=1500.168 E(IMPR)=238.074 E(VDW )=378.665 E(ELEC)=-14872.531 | | E(HARM)=0.000 E(CDIH)=19.381 E(NCS )=0.000 E(NOE )=36.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.457 E(kin)=31.277 temperature=2.270 | | Etotal =39.969 grad(E)=0.227 E(BOND)=44.473 E(ANGL)=40.514 | | E(DIHE)=6.380 E(IMPR)=4.075 E(VDW )=44.025 E(ELEC)=96.822 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=7.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1041.987 E(kin)=6903.296 temperature=500.958 | | Etotal =-7945.283 grad(E)=35.431 E(BOND)=2244.760 E(ANGL)=1985.601 | | E(DIHE)=1576.599 E(IMPR)=221.830 E(VDW )=437.533 E(ELEC)=-14468.063 | | E(HARM)=0.000 E(CDIH)=16.181 E(NCS )=0.000 E(NOE )=40.276 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=474.369 E(kin)=56.043 temperature=4.067 | | Etotal =476.105 grad(E)=0.654 E(BOND)=88.151 E(ANGL)=44.534 | | E(DIHE)=93.539 E(IMPR)=17.532 E(VDW )=111.900 E(ELEC)=323.696 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=8.160 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 536527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1662.471 E(kin)=6919.245 temperature=502.116 | | Etotal =-8581.716 grad(E)=34.404 E(BOND)=2173.289 E(ANGL)=1990.491 | | E(DIHE)=1503.081 E(IMPR)=247.102 E(VDW )=351.021 E(ELEC)=-14906.684 | | E(HARM)=0.000 E(CDIH)=20.237 E(NCS )=0.000 E(NOE )=39.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1625.476 E(kin)=6891.499 temperature=500.102 | | Etotal =-8516.975 grad(E)=34.680 E(BOND)=2177.487 E(ANGL)=1968.493 | | E(DIHE)=1504.309 E(IMPR)=239.199 E(VDW )=418.122 E(ELEC)=-14878.072 | | E(HARM)=0.000 E(CDIH)=16.707 E(NCS )=0.000 E(NOE )=36.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.725 E(kin)=35.917 temperature=2.606 | | Etotal =43.485 grad(E)=0.226 E(BOND)=43.807 E(ANGL)=36.687 | | E(DIHE)=5.877 E(IMPR)=7.893 E(VDW )=36.382 E(ELEC)=42.602 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=3.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1086.871 E(kin)=6902.388 temperature=500.893 | | Etotal =-7989.260 grad(E)=35.373 E(BOND)=2239.585 E(ANGL)=1984.285 | | E(DIHE)=1571.038 E(IMPR)=223.166 E(VDW )=436.040 E(ELEC)=-14499.602 | | E(HARM)=0.000 E(CDIH)=16.221 E(NCS )=0.000 E(NOE )=40.007 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=481.608 E(kin)=54.849 temperature=3.980 | | Etotal =482.278 grad(E)=0.663 E(BOND)=87.418 E(ANGL)=44.216 | | E(DIHE)=91.925 E(IMPR)=17.605 E(VDW )=108.107 E(ELEC)=329.842 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=7.959 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 541585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1787.151 E(kin)=6919.578 temperature=502.140 | | Etotal =-8706.729 grad(E)=34.155 E(BOND)=2140.851 E(ANGL)=1946.153 | | E(DIHE)=1493.548 E(IMPR)=245.806 E(VDW )=377.770 E(ELEC)=-14977.960 | | E(HARM)=0.000 E(CDIH)=17.486 E(NCS )=0.000 E(NOE )=49.617 | | 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)=-1737.055 E(kin)=6905.637 temperature=501.128 | | Etotal =-8642.692 grad(E)=34.530 E(BOND)=2152.444 E(ANGL)=1953.521 | | E(DIHE)=1506.970 E(IMPR)=237.132 E(VDW )=304.491 E(ELEC)=-14853.741 | | E(HARM)=0.000 E(CDIH)=18.146 E(NCS )=0.000 E(NOE )=38.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.126 E(kin)=43.984 temperature=3.192 | | Etotal =47.410 grad(E)=0.223 E(BOND)=44.590 E(ANGL)=26.717 | | E(DIHE)=4.874 E(IMPR)=8.837 E(VDW )=29.577 E(ELEC)=67.263 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=4.911 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1133.313 E(kin)=6902.621 temperature=500.909 | | Etotal =-8035.933 grad(E)=35.313 E(BOND)=2233.361 E(ANGL)=1982.088 | | E(DIHE)=1566.462 E(IMPR)=224.163 E(VDW )=426.644 E(ELEC)=-14524.898 | | E(HARM)=0.000 E(CDIH)=16.359 E(NCS )=0.000 E(NOE )=39.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=493.453 E(kin)=54.151 temperature=3.930 | | Etotal =494.427 grad(E)=0.677 E(BOND)=87.987 E(ANGL)=43.922 | | E(DIHE)=90.114 E(IMPR)=17.502 E(VDW )=109.830 E(ELEC)=331.159 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=7.793 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 547057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1772.287 E(kin)=6852.795 temperature=497.294 | | Etotal =-8625.082 grad(E)=34.771 E(BOND)=2166.756 E(ANGL)=1947.180 | | E(DIHE)=1502.071 E(IMPR)=233.292 E(VDW )=311.732 E(ELEC)=-14854.933 | | E(HARM)=0.000 E(CDIH)=9.195 E(NCS )=0.000 E(NOE )=59.626 | | 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)=-1774.986 E(kin)=6887.939 temperature=499.844 | | Etotal =-8662.925 grad(E)=34.575 E(BOND)=2160.389 E(ANGL)=1921.212 | | E(DIHE)=1501.129 E(IMPR)=243.976 E(VDW )=362.818 E(ELEC)=-14903.077 | | E(HARM)=0.000 E(CDIH)=16.038 E(NCS )=0.000 E(NOE )=34.589 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.838 E(kin)=49.348 temperature=3.581 | | Etotal =52.946 grad(E)=0.341 E(BOND)=51.693 E(ANGL)=39.999 | | E(DIHE)=9.915 E(IMPR)=7.859 E(VDW )=25.964 E(ELEC)=45.806 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=11.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1176.091 E(kin)=6901.642 temperature=500.838 | | Etotal =-8077.733 grad(E)=35.264 E(BOND)=2228.496 E(ANGL)=1978.030 | | E(DIHE)=1562.107 E(IMPR)=225.484 E(VDW )=422.389 E(ELEC)=-14550.110 | | E(HARM)=0.000 E(CDIH)=16.337 E(NCS )=0.000 E(NOE )=39.535 | | 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 750 steps ----------------------- | E(kin)+E(total)=502.915 E(kin)=53.969 temperature=3.916 | | Etotal =502.801 grad(E)=0.685 E(BOND)=87.949 E(ANGL)=46.236 | | E(DIHE)=88.608 E(IMPR)=17.732 E(VDW )=107.503 E(ELEC)=333.757 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=8.196 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 551078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1663.163 E(kin)=6907.609 temperature=501.271 | | Etotal =-8570.772 grad(E)=34.792 E(BOND)=2117.356 E(ANGL)=1952.975 | | E(DIHE)=1503.091 E(IMPR)=250.964 E(VDW )=223.448 E(ELEC)=-14658.583 | | E(HARM)=0.000 E(CDIH)=9.464 E(NCS )=0.000 E(NOE )=30.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1692.589 E(kin)=6877.313 temperature=499.073 | | Etotal =-8569.902 grad(E)=34.765 E(BOND)=2169.126 E(ANGL)=1985.768 | | E(DIHE)=1509.795 E(IMPR)=243.400 E(VDW )=285.507 E(ELEC)=-14816.972 | | E(HARM)=0.000 E(CDIH)=15.503 E(NCS )=0.000 E(NOE )=37.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.013 E(kin)=38.082 temperature=2.764 | | Etotal =39.206 grad(E)=0.281 E(BOND)=49.966 E(ANGL)=27.079 | | E(DIHE)=9.966 E(IMPR)=9.787 E(VDW )=30.007 E(ELEC)=53.335 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=7.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1208.372 E(kin)=6900.121 temperature=500.728 | | Etotal =-8108.493 grad(E)=35.232 E(BOND)=2224.785 E(ANGL)=1978.513 | | E(DIHE)=1558.837 E(IMPR)=226.604 E(VDW )=413.834 E(ELEC)=-14566.789 | | E(HARM)=0.000 E(CDIH)=16.285 E(NCS )=0.000 E(NOE )=39.437 | | 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 800 steps ----------------------- | E(kin)+E(total)=502.795 E(kin)=53.441 temperature=3.878 | | Etotal =501.296 grad(E)=0.678 E(BOND)=87.259 E(ANGL)=45.316 | | E(DIHE)=86.759 E(IMPR)=17.877 E(VDW )=109.493 E(ELEC)=329.821 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=8.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1630.531 E(kin)=6881.112 temperature=499.349 | | Etotal =-8511.642 grad(E)=35.117 E(BOND)=2163.546 E(ANGL)=2007.050 | | E(DIHE)=1508.840 E(IMPR)=249.471 E(VDW )=216.689 E(ELEC)=-14702.185 | | E(HARM)=0.000 E(CDIH)=14.266 E(NCS )=0.000 E(NOE )=30.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1632.738 E(kin)=6886.655 temperature=499.751 | | Etotal =-8519.392 grad(E)=34.785 E(BOND)=2169.468 E(ANGL)=1983.527 | | E(DIHE)=1511.748 E(IMPR)=234.948 E(VDW )=219.034 E(ELEC)=-14686.218 | | E(HARM)=0.000 E(CDIH)=15.170 E(NCS )=0.000 E(NOE )=32.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.834 E(kin)=38.792 temperature=2.815 | | Etotal =43.419 grad(E)=0.250 E(BOND)=42.926 E(ANGL)=35.242 | | E(DIHE)=11.114 E(IMPR)=7.967 E(VDW )=20.122 E(ELEC)=38.324 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=7.904 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1233.335 E(kin)=6899.329 temperature=500.671 | | Etotal =-8132.664 grad(E)=35.206 E(BOND)=2221.531 E(ANGL)=1978.808 | | E(DIHE)=1556.067 E(IMPR)=227.095 E(VDW )=402.375 E(ELEC)=-14573.814 | | E(HARM)=0.000 E(CDIH)=16.220 E(NCS )=0.000 E(NOE )=39.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=497.941 E(kin)=52.787 temperature=3.831 | | Etotal =495.957 grad(E)=0.669 E(BOND)=86.279 E(ANGL)=44.801 | | E(DIHE)=84.938 E(IMPR)=17.560 E(VDW )=115.793 E(ELEC)=321.340 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=8.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1701.421 E(kin)=6952.032 temperature=504.495 | | Etotal =-8653.452 grad(E)=34.523 E(BOND)=2065.054 E(ANGL)=2033.717 | | E(DIHE)=1500.870 E(IMPR)=259.026 E(VDW )=290.576 E(ELEC)=-14852.217 | | E(HARM)=0.000 E(CDIH)=12.813 E(NCS )=0.000 E(NOE )=36.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1693.806 E(kin)=6899.357 temperature=500.673 | | Etotal =-8593.163 grad(E)=34.727 E(BOND)=2167.322 E(ANGL)=1998.301 | | E(DIHE)=1504.211 E(IMPR)=252.454 E(VDW )=286.574 E(ELEC)=-14852.268 | | E(HARM)=0.000 E(CDIH)=12.780 E(NCS )=0.000 E(NOE )=37.464 | | 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)=18.520 E(kin)=34.094 temperature=2.474 | | Etotal =33.787 grad(E)=0.309 E(BOND)=42.691 E(ANGL)=26.810 | | E(DIHE)=7.486 E(IMPR)=5.858 E(VDW )=26.578 E(ELEC)=59.653 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=6.086 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1258.917 E(kin)=6899.331 temperature=500.671 | | Etotal =-8158.247 grad(E)=35.179 E(BOND)=2218.520 E(ANGL)=1979.891 | | E(DIHE)=1553.186 E(IMPR)=228.504 E(VDW )=395.941 E(ELEC)=-14589.284 | | E(HARM)=0.000 E(CDIH)=16.028 E(NCS )=0.000 E(NOE )=38.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=495.292 E(kin)=51.926 temperature=3.768 | | Etotal =493.456 grad(E)=0.663 E(BOND)=85.358 E(ANGL)=44.221 | | E(DIHE)=83.413 E(IMPR)=18.080 E(VDW )=115.785 E(ELEC)=319.043 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=8.173 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1755.786 E(kin)=6917.903 temperature=502.018 | | Etotal =-8673.688 grad(E)=34.492 E(BOND)=2094.973 E(ANGL)=1981.757 | | E(DIHE)=1476.825 E(IMPR)=240.320 E(VDW )=255.988 E(ELEC)=-14777.536 | | E(HARM)=0.000 E(CDIH)=15.024 E(NCS )=0.000 E(NOE )=38.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1781.198 E(kin)=6896.666 temperature=500.477 | | Etotal =-8677.864 grad(E)=34.582 E(BOND)=2148.016 E(ANGL)=1977.998 | | E(DIHE)=1483.710 E(IMPR)=242.085 E(VDW )=241.553 E(ELEC)=-14825.273 | | E(HARM)=0.000 E(CDIH)=12.939 E(NCS )=0.000 E(NOE )=41.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.643 E(kin)=49.302 temperature=3.578 | | Etotal =56.513 grad(E)=0.231 E(BOND)=44.557 E(ANGL)=39.745 | | E(DIHE)=12.867 E(IMPR)=6.057 E(VDW )=29.943 E(ELEC)=40.840 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=4.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1286.405 E(kin)=6899.190 temperature=500.661 | | Etotal =-8185.595 grad(E)=35.148 E(BOND)=2214.809 E(ANGL)=1979.791 | | E(DIHE)=1549.530 E(IMPR)=229.218 E(VDW )=387.816 E(ELEC)=-14601.704 | | E(HARM)=0.000 E(CDIH)=15.866 E(NCS )=0.000 E(NOE )=39.079 | | 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 950 steps ----------------------- | E(kin)+E(total)=496.089 E(kin)=51.794 temperature=3.759 | | Etotal =494.281 grad(E)=0.661 E(BOND)=85.175 E(ANGL)=43.999 | | E(DIHE)=82.710 E(IMPR)=17.911 E(VDW )=118.052 E(ELEC)=315.113 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=8.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1809.141 E(kin)=6921.600 temperature=502.287 | | Etotal =-8730.742 grad(E)=34.344 E(BOND)=2103.738 E(ANGL)=2010.893 | | E(DIHE)=1478.521 E(IMPR)=241.421 E(VDW )=301.515 E(ELEC)=-14906.170 | | E(HARM)=0.000 E(CDIH)=12.201 E(NCS )=0.000 E(NOE )=27.139 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1754.033 E(kin)=6896.616 temperature=500.474 | | Etotal =-8650.649 grad(E)=34.557 E(BOND)=2143.509 E(ANGL)=1980.812 | | E(DIHE)=1494.442 E(IMPR)=244.451 E(VDW )=283.264 E(ELEC)=-14849.523 | | E(HARM)=0.000 E(CDIH)=15.234 E(NCS )=0.000 E(NOE )=37.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.885 E(kin)=32.923 temperature=2.389 | | Etotal =40.567 grad(E)=0.204 E(BOND)=35.756 E(ANGL)=39.549 | | E(DIHE)=11.326 E(IMPR)=3.688 E(VDW )=32.596 E(ELEC)=36.563 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=4.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1309.786 E(kin)=6899.062 temperature=500.651 | | Etotal =-8208.848 grad(E)=35.118 E(BOND)=2211.244 E(ANGL)=1979.842 | | E(DIHE)=1546.775 E(IMPR)=229.980 E(VDW )=382.588 E(ELEC)=-14614.095 | | E(HARM)=0.000 E(CDIH)=15.834 E(NCS )=0.000 E(NOE )=38.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=494.165 E(kin)=51.020 temperature=3.702 | | Etotal =492.395 grad(E)=0.659 E(BOND)=84.838 E(ANGL)=43.788 | | E(DIHE)=81.544 E(IMPR)=17.789 E(VDW )=117.523 E(ELEC)=311.954 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=7.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1775.544 E(kin)=6886.342 temperature=499.728 | | Etotal =-8661.886 grad(E)=34.064 E(BOND)=2101.722 E(ANGL)=1995.965 | | E(DIHE)=1484.579 E(IMPR)=240.022 E(VDW )=221.968 E(ELEC)=-14756.833 | | E(HARM)=0.000 E(CDIH)=15.657 E(NCS )=0.000 E(NOE )=35.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1840.491 E(kin)=6883.497 temperature=499.522 | | Etotal =-8723.988 grad(E)=34.450 E(BOND)=2133.620 E(ANGL)=1976.264 | | E(DIHE)=1480.129 E(IMPR)=243.144 E(VDW )=251.937 E(ELEC)=-14854.977 | | E(HARM)=0.000 E(CDIH)=13.991 E(NCS )=0.000 E(NOE )=31.904 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.326 E(kin)=55.073 temperature=3.997 | | Etotal =76.097 grad(E)=0.230 E(BOND)=38.441 E(ANGL)=40.380 | | E(DIHE)=3.247 E(IMPR)=9.646 E(VDW )=41.391 E(ELEC)=76.509 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=7.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1335.058 E(kin)=6898.320 temperature=500.597 | | Etotal =-8233.379 grad(E)=35.087 E(BOND)=2207.548 E(ANGL)=1979.672 | | E(DIHE)=1543.602 E(IMPR)=230.607 E(VDW )=376.367 E(ELEC)=-14625.566 | | E(HARM)=0.000 E(CDIH)=15.747 E(NCS )=0.000 E(NOE )=38.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=495.458 E(kin)=51.327 temperature=3.725 | | Etotal =493.172 grad(E)=0.660 E(BOND)=84.843 E(ANGL)=43.638 | | E(DIHE)=80.838 E(IMPR)=17.711 E(VDW )=118.363 E(ELEC)=309.178 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=8.059 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1787.473 E(kin)=6818.748 temperature=494.823 | | Etotal =-8606.222 grad(E)=34.532 E(BOND)=2119.872 E(ANGL)=2013.772 | | E(DIHE)=1470.277 E(IMPR)=274.884 E(VDW )=245.306 E(ELEC)=-14802.124 | | E(HARM)=0.000 E(CDIH)=18.911 E(NCS )=0.000 E(NOE )=52.881 | | 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)=-1766.886 E(kin)=6890.988 temperature=500.065 | | Etotal =-8657.874 grad(E)=34.541 E(BOND)=2149.925 E(ANGL)=1967.419 | | E(DIHE)=1487.556 E(IMPR)=250.451 E(VDW )=244.467 E(ELEC)=-14811.125 | | E(HARM)=0.000 E(CDIH)=15.889 E(NCS )=0.000 E(NOE )=37.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.589 E(kin)=36.418 temperature=2.643 | | Etotal =43.243 grad(E)=0.183 E(BOND)=33.162 E(ANGL)=39.586 | | E(DIHE)=6.878 E(IMPR)=11.305 E(VDW )=17.689 E(ELEC)=26.298 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=5.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1354.687 E(kin)=6897.987 temperature=500.573 | | Etotal =-8252.674 grad(E)=35.062 E(BOND)=2204.928 E(ANGL)=1979.115 | | E(DIHE)=1541.054 E(IMPR)=231.509 E(VDW )=370.371 E(ELEC)=-14634.000 | | E(HARM)=0.000 E(CDIH)=15.753 E(NCS )=0.000 E(NOE )=38.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=492.391 E(kin)=50.768 temperature=3.684 | | Etotal =489.966 grad(E)=0.656 E(BOND)=84.055 E(ANGL)=43.537 | | E(DIHE)=79.851 E(IMPR)=17.953 E(VDW )=118.920 E(ELEC)=304.584 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=7.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1815.696 E(kin)=6881.935 temperature=499.408 | | Etotal =-8697.631 grad(E)=34.474 E(BOND)=2128.552 E(ANGL)=1982.443 | | E(DIHE)=1496.796 E(IMPR)=241.028 E(VDW )=206.640 E(ELEC)=-14814.134 | | E(HARM)=0.000 E(CDIH)=23.740 E(NCS )=0.000 E(NOE )=37.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1799.107 E(kin)=6894.827 temperature=500.344 | | Etotal =-8693.934 grad(E)=34.553 E(BOND)=2153.548 E(ANGL)=1968.108 | | E(DIHE)=1481.127 E(IMPR)=256.185 E(VDW )=235.343 E(ELEC)=-14839.885 | | E(HARM)=0.000 E(CDIH)=15.645 E(NCS )=0.000 E(NOE )=35.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.814 E(kin)=57.214 temperature=4.152 | | Etotal =64.254 grad(E)=0.305 E(BOND)=41.517 E(ANGL)=39.596 | | E(DIHE)=11.582 E(IMPR)=7.340 E(VDW )=24.284 E(ELEC)=31.649 | | E(HARM)=0.000 E(CDIH)=3.839 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1374.009 E(kin)=6897.850 temperature=500.563 | | Etotal =-8271.859 grad(E)=35.040 E(BOND)=2202.695 E(ANGL)=1978.637 | | E(DIHE)=1538.449 E(IMPR)=232.582 E(VDW )=364.500 E(ELEC)=-14642.952 | | E(HARM)=0.000 E(CDIH)=15.748 E(NCS )=0.000 E(NOE )=38.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=490.092 E(kin)=51.069 temperature=3.706 | | Etotal =487.756 grad(E)=0.653 E(BOND)=83.323 E(ANGL)=43.431 | | E(DIHE)=79.083 E(IMPR)=18.330 E(VDW )=119.629 E(ELEC)=300.906 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=8.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1794.435 E(kin)=6934.401 temperature=503.216 | | Etotal =-8728.836 grad(E)=34.630 E(BOND)=2122.302 E(ANGL)=1986.227 | | E(DIHE)=1493.398 E(IMPR)=240.779 E(VDW )=127.629 E(ELEC)=-14744.143 | | E(HARM)=0.000 E(CDIH)=12.312 E(NCS )=0.000 E(NOE )=32.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1792.361 E(kin)=6890.097 temperature=500.001 | | Etotal =-8682.457 grad(E)=34.613 E(BOND)=2154.945 E(ANGL)=1962.640 | | E(DIHE)=1498.096 E(IMPR)=243.889 E(VDW )=223.999 E(ELEC)=-14820.598 | | E(HARM)=0.000 E(CDIH)=19.531 E(NCS )=0.000 E(NOE )=35.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.321 E(kin)=33.577 temperature=2.437 | | Etotal =36.270 grad(E)=0.291 E(BOND)=25.326 E(ANGL)=32.075 | | E(DIHE)=7.835 E(IMPR)=5.673 E(VDW )=55.315 E(ELEC)=47.626 | | E(HARM)=0.000 E(CDIH)=4.382 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1391.441 E(kin)=6897.527 temperature=500.540 | | Etotal =-8288.967 grad(E)=35.022 E(BOND)=2200.705 E(ANGL)=1977.970 | | E(DIHE)=1536.767 E(IMPR)=233.053 E(VDW )=358.646 E(ELEC)=-14650.354 | | E(HARM)=0.000 E(CDIH)=15.906 E(NCS )=0.000 E(NOE )=38.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=487.011 E(kin)=50.485 temperature=3.664 | | Etotal =484.541 grad(E)=0.648 E(BOND)=82.288 E(ANGL)=43.137 | | E(DIHE)=77.853 E(IMPR)=18.122 E(VDW )=120.956 E(ELEC)=296.861 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=7.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1849.815 E(kin)=6922.157 temperature=502.327 | | Etotal =-8771.972 grad(E)=34.561 E(BOND)=2111.581 E(ANGL)=1948.379 | | E(DIHE)=1500.207 E(IMPR)=222.262 E(VDW )=122.512 E(ELEC)=-14712.318 | | E(HARM)=0.000 E(CDIH)=10.819 E(NCS )=0.000 E(NOE )=24.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1832.201 E(kin)=6896.836 temperature=500.490 | | Etotal =-8729.036 grad(E)=34.554 E(BOND)=2150.938 E(ANGL)=1957.753 | | E(DIHE)=1493.345 E(IMPR)=238.978 E(VDW )=142.737 E(ELEC)=-14762.505 | | E(HARM)=0.000 E(CDIH)=15.605 E(NCS )=0.000 E(NOE )=34.113 | | 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)=29.790 E(kin)=40.559 temperature=2.943 | | Etotal =47.663 grad(E)=0.261 E(BOND)=27.146 E(ANGL)=36.251 | | E(DIHE)=9.084 E(IMPR)=5.971 E(VDW )=25.701 E(ELEC)=36.043 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=4.000 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1409.071 E(kin)=6897.499 temperature=500.538 | | Etotal =-8306.570 grad(E)=35.003 E(BOND)=2198.714 E(ANGL)=1977.161 | | E(DIHE)=1535.030 E(IMPR)=233.290 E(VDW )=350.010 E(ELEC)=-14654.840 | | E(HARM)=0.000 E(CDIH)=15.894 E(NCS )=0.000 E(NOE )=38.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=484.962 E(kin)=50.126 temperature=3.638 | | Etotal =482.614 grad(E)=0.643 E(BOND)=81.394 E(ANGL)=43.065 | | E(DIHE)=76.775 E(IMPR)=17.834 E(VDW )=125.943 E(ELEC)=291.781 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=7.863 | | 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 567981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1787.535 E(kin)=6822.294 temperature=495.080 | | Etotal =-8609.829 grad(E)=34.606 E(BOND)=2182.013 E(ANGL)=1994.707 | | E(DIHE)=1489.186 E(IMPR)=219.725 E(VDW )=194.287 E(ELEC)=-14749.985 | | E(HARM)=0.000 E(CDIH)=18.120 E(NCS )=0.000 E(NOE )=42.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1829.162 E(kin)=6878.704 temperature=499.174 | | Etotal =-8707.866 grad(E)=34.615 E(BOND)=2157.039 E(ANGL)=1942.545 | | E(DIHE)=1487.053 E(IMPR)=229.003 E(VDW )=184.934 E(ELEC)=-14771.177 | | E(HARM)=0.000 E(CDIH)=18.998 E(NCS )=0.000 E(NOE )=43.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.299 E(kin)=32.733 temperature=2.375 | | Etotal =39.437 grad(E)=0.145 E(BOND)=32.505 E(ANGL)=29.407 | | E(DIHE)=7.484 E(IMPR)=7.872 E(VDW )=30.548 E(ELEC)=35.574 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=8.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1425.228 E(kin)=6896.776 temperature=500.485 | | Etotal =-8322.005 grad(E)=34.988 E(BOND)=2197.111 E(ANGL)=1975.830 | | E(DIHE)=1533.185 E(IMPR)=233.125 E(VDW )=343.661 E(ELEC)=-14659.314 | | E(HARM)=0.000 E(CDIH)=16.013 E(NCS )=0.000 E(NOE )=38.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=482.374 E(kin)=49.701 temperature=3.607 | | Etotal =479.555 grad(E)=0.636 E(BOND)=80.468 E(ANGL)=43.137 | | E(DIHE)=75.862 E(IMPR)=17.575 E(VDW )=127.653 E(ELEC)=287.073 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=7.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1821.597 E(kin)=6910.003 temperature=501.445 | | Etotal =-8731.600 grad(E)=34.676 E(BOND)=2194.979 E(ANGL)=1962.739 | | E(DIHE)=1491.432 E(IMPR)=232.113 E(VDW )=216.207 E(ELEC)=-14884.726 | | E(HARM)=0.000 E(CDIH)=18.134 E(NCS )=0.000 E(NOE )=37.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1734.864 E(kin)=6897.913 temperature=500.568 | | Etotal =-8632.777 grad(E)=34.755 E(BOND)=2180.330 E(ANGL)=1960.987 | | E(DIHE)=1493.485 E(IMPR)=235.751 E(VDW )=194.284 E(ELEC)=-14750.101 | | E(HARM)=0.000 E(CDIH)=15.845 E(NCS )=0.000 E(NOE )=36.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.974 E(kin)=43.206 temperature=3.135 | | Etotal =60.801 grad(E)=0.199 E(BOND)=36.503 E(ANGL)=27.024 | | E(DIHE)=7.548 E(IMPR)=9.687 E(VDW )=31.204 E(ELEC)=59.468 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=7.856 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1436.696 E(kin)=6896.818 temperature=500.488 | | Etotal =-8333.515 grad(E)=34.980 E(BOND)=2196.490 E(ANGL)=1975.280 | | E(DIHE)=1531.715 E(IMPR)=233.222 E(VDW )=338.128 E(ELEC)=-14662.677 | | E(HARM)=0.000 E(CDIH)=16.007 E(NCS )=0.000 E(NOE )=38.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=477.002 E(kin)=49.477 temperature=3.590 | | Etotal =474.381 grad(E)=0.627 E(BOND)=79.339 E(ANGL)=42.741 | | E(DIHE)=74.834 E(IMPR)=17.354 E(VDW )=128.544 E(ELEC)=282.460 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=7.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1930.923 E(kin)=6893.874 temperature=500.275 | | Etotal =-8824.797 grad(E)=34.594 E(BOND)=2190.046 E(ANGL)=1916.755 | | E(DIHE)=1482.771 E(IMPR)=244.052 E(VDW )=196.308 E(ELEC)=-14905.821 | | E(HARM)=0.000 E(CDIH)=6.806 E(NCS )=0.000 E(NOE )=44.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1861.559 E(kin)=6901.840 temperature=500.853 | | Etotal =-8763.399 grad(E)=34.683 E(BOND)=2172.018 E(ANGL)=1952.902 | | E(DIHE)=1492.952 E(IMPR)=232.775 E(VDW )=232.323 E(ELEC)=-14901.441 | | E(HARM)=0.000 E(CDIH)=15.660 E(NCS )=0.000 E(NOE )=39.412 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.292 E(kin)=33.417 temperature=2.425 | | Etotal =50.158 grad(E)=0.301 E(BOND)=41.998 E(ANGL)=27.756 | | E(DIHE)=8.454 E(IMPR)=4.413 E(VDW )=39.766 E(ELEC)=60.951 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=6.191 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1451.870 E(kin)=6896.998 temperature=500.501 | | Etotal =-8348.868 grad(E)=34.969 E(BOND)=2195.616 E(ANGL)=1974.481 | | E(DIHE)=1530.330 E(IMPR)=233.206 E(VDW )=334.350 E(ELEC)=-14671.204 | | E(HARM)=0.000 E(CDIH)=15.995 E(NCS )=0.000 E(NOE )=38.359 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=475.033 E(kin)=49.003 temperature=3.556 | | Etotal =472.709 grad(E)=0.621 E(BOND)=78.444 E(ANGL)=42.501 | | E(DIHE)=73.854 E(IMPR)=17.062 E(VDW )=127.967 E(ELEC)=281.123 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=7.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1874.930 E(kin)=6916.894 temperature=501.945 | | Etotal =-8791.824 grad(E)=34.432 E(BOND)=2224.861 E(ANGL)=1852.267 | | E(DIHE)=1488.542 E(IMPR)=226.831 E(VDW )=135.970 E(ELEC)=-14757.474 | | E(HARM)=0.000 E(CDIH)=10.243 E(NCS )=0.000 E(NOE )=26.936 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1857.248 E(kin)=6884.137 temperature=499.568 | | Etotal =-8741.384 grad(E)=34.701 E(BOND)=2174.038 E(ANGL)=1904.546 | | E(DIHE)=1469.359 E(IMPR)=238.906 E(VDW )=197.017 E(ELEC)=-14773.236 | | E(HARM)=0.000 E(CDIH)=13.082 E(NCS )=0.000 E(NOE )=34.904 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.209 E(kin)=33.914 temperature=2.461 | | Etotal =41.492 grad(E)=0.160 E(BOND)=40.776 E(ANGL)=33.187 | | E(DIHE)=13.902 E(IMPR)=12.539 E(VDW )=28.767 E(ELEC)=37.501 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=5.637 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1465.849 E(kin)=6896.554 temperature=500.469 | | Etotal =-8362.403 grad(E)=34.960 E(BOND)=2194.872 E(ANGL)=1972.069 | | E(DIHE)=1528.228 E(IMPR)=233.403 E(VDW )=329.614 E(ELEC)=-14674.722 | | E(HARM)=0.000 E(CDIH)=15.894 E(NCS )=0.000 E(NOE )=38.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=472.646 E(kin)=48.617 temperature=3.528 | | Etotal =470.040 grad(E)=0.613 E(BOND)=77.551 E(ANGL)=44.101 | | E(DIHE)=73.463 E(IMPR)=16.958 E(VDW )=128.325 E(ELEC)=276.948 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=7.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1806.544 E(kin)=6873.448 temperature=498.792 | | Etotal =-8679.992 grad(E)=34.639 E(BOND)=2197.661 E(ANGL)=1919.150 | | E(DIHE)=1491.611 E(IMPR)=216.067 E(VDW )=148.649 E(ELEC)=-14702.081 | | E(HARM)=0.000 E(CDIH)=16.286 E(NCS )=0.000 E(NOE )=32.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1801.354 E(kin)=6880.586 temperature=499.310 | | Etotal =-8681.939 grad(E)=34.738 E(BOND)=2177.199 E(ANGL)=1913.474 | | E(DIHE)=1487.885 E(IMPR)=224.130 E(VDW )=226.917 E(ELEC)=-14761.052 | | E(HARM)=0.000 E(CDIH)=15.270 E(NCS )=0.000 E(NOE )=34.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.486 E(kin)=45.809 temperature=3.324 | | Etotal =58.948 grad(E)=0.293 E(BOND)=45.131 E(ANGL)=29.055 | | E(DIHE)=8.150 E(IMPR)=7.413 E(VDW )=58.799 E(ELEC)=55.237 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=5.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1477.032 E(kin)=6896.022 temperature=500.431 | | Etotal =-8373.054 grad(E)=34.952 E(BOND)=2194.283 E(ANGL)=1970.116 | | E(DIHE)=1526.883 E(IMPR)=233.094 E(VDW )=326.191 E(ELEC)=-14677.600 | | E(HARM)=0.000 E(CDIH)=15.873 E(NCS )=0.000 E(NOE )=38.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=468.675 E(kin)=48.611 temperature=3.528 | | Etotal =465.810 grad(E)=0.606 E(BOND)=76.757 E(ANGL)=44.931 | | E(DIHE)=72.606 E(IMPR)=16.811 E(VDW )=127.959 E(ELEC)=272.920 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=7.811 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1795.961 E(kin)=6867.669 temperature=498.373 | | Etotal =-8663.630 grad(E)=34.739 E(BOND)=2201.235 E(ANGL)=1934.690 | | E(DIHE)=1483.154 E(IMPR)=212.502 E(VDW )=245.187 E(ELEC)=-14792.406 | | E(HARM)=0.000 E(CDIH)=18.362 E(NCS )=0.000 E(NOE )=33.646 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1804.286 E(kin)=6889.099 temperature=499.928 | | Etotal =-8693.385 grad(E)=34.755 E(BOND)=2171.414 E(ANGL)=1914.521 | | E(DIHE)=1477.344 E(IMPR)=213.894 E(VDW )=190.599 E(ELEC)=-14709.747 | | E(HARM)=0.000 E(CDIH)=12.147 E(NCS )=0.000 E(NOE )=36.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.271 E(kin)=46.537 temperature=3.377 | | Etotal =48.056 grad(E)=0.245 E(BOND)=37.943 E(ANGL)=37.542 | | E(DIHE)=10.080 E(IMPR)=11.122 E(VDW )=35.246 E(ELEC)=54.464 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=8.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1487.589 E(kin)=6895.799 temperature=500.414 | | Etotal =-8383.387 grad(E)=34.946 E(BOND)=2193.545 E(ANGL)=1968.323 | | E(DIHE)=1525.285 E(IMPR)=232.474 E(VDW )=321.817 E(ELEC)=-14678.637 | | E(HARM)=0.000 E(CDIH)=15.753 E(NCS )=0.000 E(NOE )=38.053 | | 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 1550 steps ----------------------- | E(kin)+E(total)=464.684 E(kin)=48.561 temperature=3.524 | | Etotal =461.798 grad(E)=0.599 E(BOND)=75.923 E(ANGL)=45.778 | | E(DIHE)=71.982 E(IMPR)=16.999 E(VDW )=128.294 E(ELEC)=268.720 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=7.832 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1779.392 E(kin)=6930.652 temperature=502.944 | | Etotal =-8710.044 grad(E)=34.497 E(BOND)=2164.477 E(ANGL)=1925.554 | | E(DIHE)=1469.438 E(IMPR)=210.805 E(VDW )=237.782 E(ELEC)=-14772.375 | | E(HARM)=0.000 E(CDIH)=22.969 E(NCS )=0.000 E(NOE )=31.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1775.992 E(kin)=6889.211 temperature=499.936 | | Etotal =-8665.203 grad(E)=34.842 E(BOND)=2188.540 E(ANGL)=1912.279 | | E(DIHE)=1482.850 E(IMPR)=221.085 E(VDW )=254.498 E(ELEC)=-14779.423 | | E(HARM)=0.000 E(CDIH)=16.061 E(NCS )=0.000 E(NOE )=38.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.903 E(kin)=46.855 temperature=3.400 | | Etotal =47.676 grad(E)=0.259 E(BOND)=40.892 E(ANGL)=29.733 | | E(DIHE)=8.934 E(IMPR)=10.189 E(VDW )=26.495 E(ELEC)=23.216 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=7.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1496.601 E(kin)=6895.593 temperature=500.399 | | Etotal =-8392.194 grad(E)=34.943 E(BOND)=2193.389 E(ANGL)=1966.571 | | E(DIHE)=1523.959 E(IMPR)=232.119 E(VDW )=319.713 E(ELEC)=-14681.787 | | E(HARM)=0.000 E(CDIH)=15.763 E(NCS )=0.000 E(NOE )=38.079 | | 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 1600 steps ----------------------- | E(kin)+E(total)=460.127 E(kin)=48.522 temperature=3.521 | | Etotal =457.240 grad(E)=0.591 E(BOND)=75.081 E(ANGL)=46.399 | | E(DIHE)=71.249 E(IMPR)=16.945 E(VDW )=126.902 E(ELEC)=265.101 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=7.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1784.942 E(kin)=6910.997 temperature=501.517 | | Etotal =-8695.939 grad(E)=34.526 E(BOND)=2158.269 E(ANGL)=1972.063 | | E(DIHE)=1466.416 E(IMPR)=233.923 E(VDW )=272.766 E(ELEC)=-14862.545 | | E(HARM)=0.000 E(CDIH)=21.155 E(NCS )=0.000 E(NOE )=42.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1806.044 E(kin)=6890.337 temperature=500.018 | | Etotal =-8696.381 grad(E)=34.717 E(BOND)=2178.223 E(ANGL)=1966.866 | | E(DIHE)=1466.801 E(IMPR)=227.964 E(VDW )=288.674 E(ELEC)=-14878.820 | | E(HARM)=0.000 E(CDIH)=17.150 E(NCS )=0.000 E(NOE )=36.761 | | 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)=22.798 E(kin)=37.919 temperature=2.752 | | Etotal =41.784 grad(E)=0.246 E(BOND)=36.462 E(ANGL)=29.951 | | E(DIHE)=9.866 E(IMPR)=9.431 E(VDW )=22.953 E(ELEC)=67.982 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=4.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1505.978 E(kin)=6895.433 temperature=500.388 | | Etotal =-8401.412 grad(E)=34.936 E(BOND)=2192.929 E(ANGL)=1966.580 | | E(DIHE)=1522.227 E(IMPR)=231.993 E(VDW )=318.772 E(ELEC)=-14687.757 | | E(HARM)=0.000 E(CDIH)=15.805 E(NCS )=0.000 E(NOE )=38.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=456.213 E(kin)=48.243 temperature=3.501 | | Etotal =453.327 grad(E)=0.585 E(BOND)=74.252 E(ANGL)=45.987 | | E(DIHE)=70.863 E(IMPR)=16.782 E(VDW )=125.142 E(ELEC)=263.495 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=7.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1787.645 E(kin)=6868.339 temperature=498.422 | | Etotal =-8655.984 grad(E)=34.740 E(BOND)=2171.789 E(ANGL)=1968.068 | | E(DIHE)=1469.076 E(IMPR)=227.951 E(VDW )=112.187 E(ELEC)=-14655.355 | | E(HARM)=0.000 E(CDIH)=13.586 E(NCS )=0.000 E(NOE )=36.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1773.016 E(kin)=6889.750 temperature=499.975 | | Etotal =-8662.766 grad(E)=34.718 E(BOND)=2170.983 E(ANGL)=1960.590 | | E(DIHE)=1479.235 E(IMPR)=231.540 E(VDW )=168.617 E(ELEC)=-14725.495 | | E(HARM)=0.000 E(CDIH)=16.754 E(NCS )=0.000 E(NOE )=35.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.437 E(kin)=36.962 temperature=2.682 | | Etotal =42.850 grad(E)=0.249 E(BOND)=40.529 E(ANGL)=27.041 | | E(DIHE)=6.470 E(IMPR)=5.730 E(VDW )=40.913 E(ELEC)=68.507 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=3.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1513.832 E(kin)=6895.266 temperature=500.376 | | Etotal =-8409.099 grad(E)=34.930 E(BOND)=2192.284 E(ANGL)=1966.404 | | E(DIHE)=1520.962 E(IMPR)=231.979 E(VDW )=314.356 E(ELEC)=-14688.867 | | E(HARM)=0.000 E(CDIH)=15.833 E(NCS )=0.000 E(NOE )=37.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=451.734 E(kin)=47.959 temperature=3.480 | | Etotal =448.848 grad(E)=0.579 E(BOND)=73.575 E(ANGL)=45.554 | | E(DIHE)=70.199 E(IMPR)=16.562 E(VDW )=126.066 E(ELEC)=259.935 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=7.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1729.109 E(kin)=6892.083 temperature=500.145 | | Etotal =-8621.192 grad(E)=35.175 E(BOND)=2140.384 E(ANGL)=1928.278 | | E(DIHE)=1490.470 E(IMPR)=216.973 E(VDW )=196.089 E(ELEC)=-14658.194 | | E(HARM)=0.000 E(CDIH)=23.453 E(NCS )=0.000 E(NOE )=41.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1765.945 E(kin)=6885.260 temperature=499.650 | | Etotal =-8651.204 grad(E)=34.694 E(BOND)=2162.324 E(ANGL)=1949.031 | | E(DIHE)=1465.816 E(IMPR)=220.950 E(VDW )=148.101 E(ELEC)=-14656.333 | | E(HARM)=0.000 E(CDIH)=16.890 E(NCS )=0.000 E(NOE )=42.017 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.501 E(kin)=36.262 temperature=2.631 | | Etotal =40.073 grad(E)=0.223 E(BOND)=51.332 E(ANGL)=29.122 | | E(DIHE)=11.192 E(IMPR)=8.074 E(VDW )=22.693 E(ELEC)=30.733 | | E(HARM)=0.000 E(CDIH)=4.214 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 1750 steps ----------------------------- | E(kin)+E(total)=-1521.035 E(kin)=6894.980 temperature=500.355 | | Etotal =-8416.016 grad(E)=34.923 E(BOND)=2191.428 E(ANGL)=1965.908 | | E(DIHE)=1519.387 E(IMPR)=231.664 E(VDW )=309.606 E(ELEC)=-14687.938 | | E(HARM)=0.000 E(CDIH)=15.863 E(NCS )=0.000 E(NOE )=38.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=447.224 E(kin)=47.694 temperature=3.461 | | Etotal =444.276 grad(E)=0.573 E(BOND)=73.204 E(ANGL)=45.260 | | E(DIHE)=69.822 E(IMPR)=16.484 E(VDW )=127.360 E(ELEC)=256.305 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=7.595 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 550319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1624.195 E(kin)=6967.652 temperature=505.629 | | Etotal =-8591.847 grad(E)=34.891 E(BOND)=2140.275 E(ANGL)=1859.655 | | E(DIHE)=1513.115 E(IMPR)=209.921 E(VDW )=123.898 E(ELEC)=-14483.588 | | E(HARM)=0.000 E(CDIH)=9.263 E(NCS )=0.000 E(NOE )=35.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1676.842 E(kin)=6877.721 temperature=499.103 | | Etotal =-8554.563 grad(E)=34.835 E(BOND)=2179.308 E(ANGL)=1899.030 | | E(DIHE)=1495.689 E(IMPR)=222.019 E(VDW )=168.611 E(ELEC)=-14569.900 | | E(HARM)=0.000 E(CDIH)=17.385 E(NCS )=0.000 E(NOE )=33.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.562 E(kin)=45.509 temperature=3.303 | | Etotal =64.647 grad(E)=0.255 E(BOND)=45.274 E(ANGL)=36.273 | | E(DIHE)=10.541 E(IMPR)=7.013 E(VDW )=27.554 E(ELEC)=81.749 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=7.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1525.363 E(kin)=6894.501 temperature=500.320 | | Etotal =-8419.864 grad(E)=34.920 E(BOND)=2191.091 E(ANGL)=1964.050 | | E(DIHE)=1518.728 E(IMPR)=231.396 E(VDW )=305.689 E(ELEC)=-14684.659 | | E(HARM)=0.000 E(CDIH)=15.905 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 1800 steps ----------------------- | E(kin)+E(total)=441.802 E(kin)=47.719 temperature=3.463 | | Etotal =438.786 grad(E)=0.567 E(BOND)=72.601 E(ANGL)=46.356 | | E(DIHE)=68.978 E(IMPR)=16.372 E(VDW )=127.781 E(ELEC)=253.829 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=7.633 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 549018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1592.155 E(kin)=6874.964 temperature=498.902 | | Etotal =-8467.120 grad(E)=34.848 E(BOND)=2150.931 E(ANGL)=1993.673 | | E(DIHE)=1472.734 E(IMPR)=228.438 E(VDW )=129.678 E(ELEC)=-14491.268 | | E(HARM)=0.000 E(CDIH)=12.045 E(NCS )=0.000 E(NOE )=36.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1667.687 E(kin)=6884.047 temperature=499.562 | | Etotal =-8551.734 grad(E)=34.810 E(BOND)=2173.405 E(ANGL)=1970.733 | | E(DIHE)=1484.839 E(IMPR)=222.312 E(VDW )=128.694 E(ELEC)=-14583.632 | | E(HARM)=0.000 E(CDIH)=12.817 E(NCS )=0.000 E(NOE )=39.099 | | 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)=31.055 E(kin)=45.890 temperature=3.330 | | Etotal =56.908 grad(E)=0.160 E(BOND)=47.538 E(ANGL)=35.651 | | E(DIHE)=13.161 E(IMPR)=8.592 E(VDW )=38.304 E(ELEC)=48.652 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=7.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1529.210 E(kin)=6894.218 temperature=500.300 | | Etotal =-8423.428 grad(E)=34.917 E(BOND)=2190.613 E(ANGL)=1964.231 | | E(DIHE)=1517.813 E(IMPR)=231.151 E(VDW )=300.906 E(ELEC)=-14681.928 | | E(HARM)=0.000 E(CDIH)=15.822 E(NCS )=0.000 E(NOE )=37.965 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=436.431 E(kin)=47.700 temperature=3.462 | | Etotal =433.445 grad(E)=0.560 E(BOND)=72.095 E(ANGL)=46.112 | | E(DIHE)=68.295 E(IMPR)=16.278 E(VDW )=129.422 E(ELEC)=251.038 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=7.624 | | 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 547675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1576.016 E(kin)=6826.811 temperature=495.408 | | Etotal =-8402.828 grad(E)=34.903 E(BOND)=2175.298 E(ANGL)=1965.694 | | E(DIHE)=1458.315 E(IMPR)=209.225 E(VDW )=186.689 E(ELEC)=-14470.577 | | E(HARM)=0.000 E(CDIH)=22.096 E(NCS )=0.000 E(NOE )=50.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1615.995 E(kin)=6886.341 temperature=499.728 | | Etotal =-8502.337 grad(E)=34.883 E(BOND)=2179.870 E(ANGL)=1947.066 | | E(DIHE)=1480.125 E(IMPR)=219.154 E(VDW )=150.440 E(ELEC)=-14535.305 | | E(HARM)=0.000 E(CDIH)=16.562 E(NCS )=0.000 E(NOE )=39.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.153 E(kin)=47.640 temperature=3.457 | | Etotal =58.476 grad(E)=0.223 E(BOND)=46.609 E(ANGL)=30.346 | | E(DIHE)=8.566 E(IMPR)=6.630 E(VDW )=27.339 E(ELEC)=37.399 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=6.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1531.494 E(kin)=6894.011 temperature=500.285 | | Etotal =-8425.505 grad(E)=34.917 E(BOND)=2190.330 E(ANGL)=1963.779 | | E(DIHE)=1516.821 E(IMPR)=230.835 E(VDW )=296.946 E(ELEC)=-14678.070 | | E(HARM)=0.000 E(CDIH)=15.841 E(NCS )=0.000 E(NOE )=38.012 | | 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 1900 steps ----------------------- | E(kin)+E(total)=430.912 E(kin)=47.715 temperature=3.463 | | Etotal =427.995 grad(E)=0.554 E(BOND)=71.562 E(ANGL)=45.850 | | E(DIHE)=67.674 E(IMPR)=16.212 E(VDW )=130.035 E(ELEC)=248.897 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=7.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1589.707 E(kin)=6868.328 temperature=498.421 | | Etotal =-8458.035 grad(E)=35.002 E(BOND)=2158.965 E(ANGL)=1955.734 | | E(DIHE)=1466.409 E(IMPR)=218.496 E(VDW )=161.351 E(ELEC)=-14464.424 | | E(HARM)=0.000 E(CDIH)=14.985 E(NCS )=0.000 E(NOE )=30.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1564.379 E(kin)=6894.049 temperature=500.287 | | Etotal =-8458.427 grad(E)=34.912 E(BOND)=2172.025 E(ANGL)=1916.384 | | E(DIHE)=1470.586 E(IMPR)=214.344 E(VDW )=141.131 E(ELEC)=-14426.568 | | E(HARM)=0.000 E(CDIH)=16.408 E(NCS )=0.000 E(NOE )=37.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.730 E(kin)=40.552 temperature=2.943 | | Etotal =51.878 grad(E)=0.270 E(BOND)=44.316 E(ANGL)=34.400 | | E(DIHE)=6.886 E(IMPR)=5.311 E(VDW )=32.023 E(ELEC)=36.708 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=8.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1532.337 E(kin)=6894.012 temperature=500.285 | | Etotal =-8426.349 grad(E)=34.916 E(BOND)=2189.861 E(ANGL)=1962.564 | | E(DIHE)=1515.635 E(IMPR)=230.412 E(VDW )=292.951 E(ELEC)=-14671.621 | | E(HARM)=0.000 E(CDIH)=15.856 E(NCS )=0.000 E(NOE )=37.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=425.420 E(kin)=47.545 temperature=3.450 | | Etotal =422.586 grad(E)=0.549 E(BOND)=71.053 E(ANGL)=46.203 | | E(DIHE)=67.209 E(IMPR)=16.236 E(VDW )=130.799 E(ELEC)=248.950 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=7.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1517.805 E(kin)=6858.396 temperature=497.700 | | Etotal =-8376.201 grad(E)=35.539 E(BOND)=2198.966 E(ANGL)=1964.177 | | E(DIHE)=1480.612 E(IMPR)=230.863 E(VDW )=154.596 E(ELEC)=-14448.980 | | E(HARM)=0.000 E(CDIH)=17.918 E(NCS )=0.000 E(NOE )=25.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1555.144 E(kin)=6882.334 temperature=499.437 | | Etotal =-8437.478 grad(E)=34.921 E(BOND)=2180.931 E(ANGL)=1963.413 | | E(DIHE)=1465.276 E(IMPR)=233.043 E(VDW )=177.098 E(ELEC)=-14511.399 | | E(HARM)=0.000 E(CDIH)=17.507 E(NCS )=0.000 E(NOE )=36.654 | | 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)=20.685 E(kin)=43.107 temperature=3.128 | | Etotal =45.860 grad(E)=0.315 E(BOND)=44.653 E(ANGL)=28.477 | | E(DIHE)=9.861 E(IMPR)=8.512 E(VDW )=53.992 E(ELEC)=66.929 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=4.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1532.907 E(kin)=6893.720 temperature=500.264 | | Etotal =-8426.627 grad(E)=34.917 E(BOND)=2189.638 E(ANGL)=1962.585 | | E(DIHE)=1514.376 E(IMPR)=230.478 E(VDW )=290.055 E(ELEC)=-14667.616 | | E(HARM)=0.000 E(CDIH)=15.897 E(NCS )=0.000 E(NOE )=37.960 | | 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 2000 steps ----------------------- | E(kin)+E(total)=420.096 E(kin)=47.474 temperature=3.445 | | Etotal =417.337 grad(E)=0.544 E(BOND)=70.527 E(ANGL)=45.844 | | E(DIHE)=66.845 E(IMPR)=16.094 E(VDW )=130.693 E(ELEC)=247.314 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=7.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4623 SELRPN: 0 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : 0.03197 0.01853 -0.02230 ang. mom. [amu A/ps] :-109307.47248 -79651.64811 299503.44373 kin. ener. [Kcal/mol] : 0.51448 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 12343 exclusions, 4287 interactions(1-4) and 8056 GB exclusions NBONDS: found 545921 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)=-306.977 E(kin)=6974.881 temperature=506.153 | | Etotal =-7281.858 grad(E)=35.026 E(BOND)=2156.164 E(ANGL)=2021.902 | | E(DIHE)=2467.686 E(IMPR)=323.208 E(VDW )=154.596 E(ELEC)=-14448.980 | | E(HARM)=0.000 E(CDIH)=17.918 E(NCS )=0.000 E(NOE )=25.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-677.162 E(kin)=6940.259 temperature=503.641 | | Etotal =-7617.421 grad(E)=35.215 E(BOND)=2176.617 E(ANGL)=1900.037 | | E(DIHE)=2338.894 E(IMPR)=261.500 E(VDW )=159.996 E(ELEC)=-14501.124 | | E(HARM)=0.000 E(CDIH)=10.287 E(NCS )=0.000 E(NOE )=36.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-520.269 E(kin)=6935.900 temperature=503.324 | | Etotal =-7456.169 grad(E)=35.808 E(BOND)=2240.262 E(ANGL)=1959.568 | | E(DIHE)=2357.932 E(IMPR)=280.467 E(VDW )=163.119 E(ELEC)=-14512.740 | | E(HARM)=0.000 E(CDIH)=15.925 E(NCS )=0.000 E(NOE )=39.298 | | 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)=121.054 E(kin)=49.966 temperature=3.626 | | Etotal =116.506 grad(E)=0.474 E(BOND)=38.615 E(ANGL)=51.195 | | E(DIHE)=31.392 E(IMPR)=17.437 E(VDW )=25.180 E(ELEC)=43.830 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=7.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-765.825 E(kin)=6895.140 temperature=500.367 | | Etotal =-7660.965 grad(E)=35.284 E(BOND)=2165.219 E(ANGL)=1992.505 | | E(DIHE)=2354.773 E(IMPR)=249.850 E(VDW )=147.067 E(ELEC)=-14621.128 | | E(HARM)=0.000 E(CDIH)=14.045 E(NCS )=0.000 E(NOE )=36.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-697.594 E(kin)=6900.810 temperature=500.778 | | Etotal =-7598.404 grad(E)=35.640 E(BOND)=2230.448 E(ANGL)=1924.355 | | E(DIHE)=2344.032 E(IMPR)=251.861 E(VDW )=193.822 E(ELEC)=-14587.533 | | E(HARM)=0.000 E(CDIH)=13.988 E(NCS )=0.000 E(NOE )=30.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.174 E(kin)=50.615 temperature=3.673 | | Etotal =69.031 grad(E)=0.406 E(BOND)=35.709 E(ANGL)=38.681 | | E(DIHE)=7.974 E(IMPR)=6.136 E(VDW )=33.537 E(ELEC)=45.937 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=4.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-608.932 E(kin)=6918.355 temperature=502.051 | | Etotal =-7527.286 grad(E)=35.724 E(BOND)=2235.355 E(ANGL)=1941.961 | | E(DIHE)=2350.982 E(IMPR)=266.164 E(VDW )=178.471 E(ELEC)=-14550.137 | | E(HARM)=0.000 E(CDIH)=14.957 E(NCS )=0.000 E(NOE )=34.960 | | 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 100 steps ----------------------- | E(kin)+E(total)=127.137 E(kin)=53.264 temperature=3.865 | | Etotal =119.278 grad(E)=0.449 E(BOND)=37.513 E(ANGL)=48.668 | | E(DIHE)=23.934 E(IMPR)=19.376 E(VDW )=33.392 E(ELEC)=58.431 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=7.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-720.568 E(kin)=6908.692 temperature=501.350 | | Etotal =-7629.260 grad(E)=35.580 E(BOND)=2223.826 E(ANGL)=1960.861 | | E(DIHE)=2323.181 E(IMPR)=268.392 E(VDW )=137.052 E(ELEC)=-14589.795 | | E(HARM)=0.000 E(CDIH)=13.739 E(NCS )=0.000 E(NOE )=33.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-722.924 E(kin)=6886.048 temperature=499.707 | | Etotal =-7608.972 grad(E)=35.557 E(BOND)=2221.801 E(ANGL)=1930.965 | | E(DIHE)=2331.838 E(IMPR)=263.119 E(VDW )=196.253 E(ELEC)=-14608.676 | | E(HARM)=0.000 E(CDIH)=13.287 E(NCS )=0.000 E(NOE )=42.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.217 E(kin)=39.164 temperature=2.842 | | Etotal =46.192 grad(E)=0.219 E(BOND)=38.935 E(ANGL)=25.247 | | E(DIHE)=12.862 E(IMPR)=6.009 E(VDW )=41.433 E(ELEC)=31.004 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=8.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-646.929 E(kin)=6907.586 temperature=501.270 | | Etotal =-7554.515 grad(E)=35.669 E(BOND)=2230.837 E(ANGL)=1938.296 | | E(DIHE)=2344.601 E(IMPR)=265.149 E(VDW )=184.398 E(ELEC)=-14569.650 | | E(HARM)=0.000 E(CDIH)=14.400 E(NCS )=0.000 E(NOE )=37.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.362 E(kin)=51.328 temperature=3.725 | | Etotal =108.069 grad(E)=0.396 E(BOND)=38.526 E(ANGL)=42.643 | | E(DIHE)=22.770 E(IMPR)=16.260 E(VDW )=37.227 E(ELEC)=57.949 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=8.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-711.655 E(kin)=6903.750 temperature=500.991 | | Etotal =-7615.405 grad(E)=35.532 E(BOND)=2217.774 E(ANGL)=1954.722 | | E(DIHE)=2302.708 E(IMPR)=263.521 E(VDW )=209.756 E(ELEC)=-14614.950 | | E(HARM)=0.000 E(CDIH)=17.005 E(NCS )=0.000 E(NOE )=34.060 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-698.307 E(kin)=6889.344 temperature=499.946 | | Etotal =-7587.651 grad(E)=35.470 E(BOND)=2215.548 E(ANGL)=1935.254 | | E(DIHE)=2333.766 E(IMPR)=269.537 E(VDW )=200.921 E(ELEC)=-14591.832 | | E(HARM)=0.000 E(CDIH)=16.148 E(NCS )=0.000 E(NOE )=33.007 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.890 E(kin)=43.184 temperature=3.134 | | Etotal =53.638 grad(E)=0.210 E(BOND)=29.543 E(ANGL)=36.916 | | E(DIHE)=11.387 E(IMPR)=14.911 E(VDW )=52.825 E(ELEC)=25.104 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=3.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-659.774 E(kin)=6903.025 temperature=500.939 | | Etotal =-7562.799 grad(E)=35.619 E(BOND)=2227.015 E(ANGL)=1937.535 | | E(DIHE)=2341.892 E(IMPR)=266.246 E(VDW )=188.529 E(ELEC)=-14575.195 | | E(HARM)=0.000 E(CDIH)=14.837 E(NCS )=0.000 E(NOE )=36.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.588 E(kin)=50.046 temperature=3.632 | | Etotal =98.409 grad(E)=0.369 E(BOND)=37.084 E(ANGL)=41.307 | | E(DIHE)=21.054 E(IMPR)=16.046 E(VDW )=42.287 E(ELEC)=52.615 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=7.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : -0.03856 -0.00868 0.05486 ang. mom. [amu A/ps] : 57847.09878 -9504.57038 32523.36428 kin. ener. [Kcal/mol] : 1.26310 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-913.662 E(kin)=6583.319 temperature=477.738 | | Etotal =-7496.981 grad(E)=34.996 E(BOND)=2173.464 E(ANGL)=2012.047 | | E(DIHE)=2302.708 E(IMPR)=368.930 E(VDW )=209.756 E(ELEC)=-14614.950 | | E(HARM)=0.000 E(CDIH)=17.005 E(NCS )=0.000 E(NOE )=34.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1370.091 E(kin)=6547.863 temperature=475.165 | | Etotal =-7917.955 grad(E)=34.181 E(BOND)=2070.621 E(ANGL)=1857.446 | | E(DIHE)=2292.028 E(IMPR)=305.547 E(VDW )=150.784 E(ELEC)=-14654.475 | | E(HARM)=0.000 E(CDIH)=14.682 E(NCS )=0.000 E(NOE )=45.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1170.154 E(kin)=6600.522 temperature=478.987 | | Etotal =-7770.675 grad(E)=34.845 E(BOND)=2126.751 E(ANGL)=1894.540 | | E(DIHE)=2298.941 E(IMPR)=307.848 E(VDW )=171.031 E(ELEC)=-14621.974 | | E(HARM)=0.000 E(CDIH)=15.289 E(NCS )=0.000 E(NOE )=36.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.753 E(kin)=54.959 temperature=3.988 | | Etotal =134.433 grad(E)=0.548 E(BOND)=45.892 E(ANGL)=54.155 | | E(DIHE)=9.890 E(IMPR)=18.727 E(VDW )=28.335 E(ELEC)=38.769 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=4.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1453.246 E(kin)=6500.421 temperature=471.723 | | Etotal =-7953.667 grad(E)=34.789 E(BOND)=2132.985 E(ANGL)=1872.153 | | E(DIHE)=2311.407 E(IMPR)=304.012 E(VDW )=154.939 E(ELEC)=-14772.626 | | E(HARM)=0.000 E(CDIH)=11.461 E(NCS )=0.000 E(NOE )=32.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1367.305 E(kin)=6556.175 temperature=475.769 | | Etotal =-7923.480 grad(E)=34.561 E(BOND)=2109.299 E(ANGL)=1885.954 | | E(DIHE)=2306.517 E(IMPR)=309.040 E(VDW )=163.623 E(ELEC)=-14745.967 | | E(HARM)=0.000 E(CDIH)=12.708 E(NCS )=0.000 E(NOE )=35.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.945 E(kin)=59.467 temperature=4.315 | | Etotal =89.416 grad(E)=0.471 E(BOND)=43.488 E(ANGL)=34.505 | | E(DIHE)=14.356 E(IMPR)=11.801 E(VDW )=21.620 E(ELEC)=61.161 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=4.121 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1268.729 E(kin)=6578.348 temperature=477.378 | | Etotal =-7847.078 grad(E)=34.703 E(BOND)=2118.025 E(ANGL)=1890.247 | | E(DIHE)=2302.729 E(IMPR)=308.444 E(VDW )=167.327 E(ELEC)=-14683.971 | | E(HARM)=0.000 E(CDIH)=13.998 E(NCS )=0.000 E(NOE )=36.122 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.028 E(kin)=61.401 temperature=4.456 | | Etotal =137.372 grad(E)=0.531 E(BOND)=45.550 E(ANGL)=45.608 | | E(DIHE)=12.896 E(IMPR)=15.663 E(VDW )=25.473 E(ELEC)=80.408 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=4.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1313.883 E(kin)=6529.998 temperature=473.869 | | Etotal =-7843.881 grad(E)=34.970 E(BOND)=2093.398 E(ANGL)=1939.776 | | E(DIHE)=2300.636 E(IMPR)=315.070 E(VDW )=229.929 E(ELEC)=-14783.314 | | E(HARM)=0.000 E(CDIH)=13.264 E(NCS )=0.000 E(NOE )=47.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1371.150 E(kin)=6529.624 temperature=473.842 | | Etotal =-7900.774 grad(E)=34.602 E(BOND)=2105.543 E(ANGL)=1878.665 | | E(DIHE)=2312.828 E(IMPR)=314.692 E(VDW )=182.946 E(ELEC)=-14744.972 | | E(HARM)=0.000 E(CDIH)=15.790 E(NCS )=0.000 E(NOE )=33.734 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.581 E(kin)=38.789 temperature=2.815 | | Etotal =66.931 grad(E)=0.254 E(BOND)=34.652 E(ANGL)=31.506 | | E(DIHE)=6.767 E(IMPR)=8.654 E(VDW )=34.132 E(ELEC)=33.785 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=5.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1302.869 E(kin)=6562.107 temperature=476.199 | | Etotal =-7864.976 grad(E)=34.669 E(BOND)=2113.864 E(ANGL)=1886.386 | | E(DIHE)=2306.095 E(IMPR)=310.527 E(VDW )=172.533 E(ELEC)=-14704.304 | | E(HARM)=0.000 E(CDIH)=14.596 E(NCS )=0.000 E(NOE )=35.326 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.156 E(kin)=59.519 temperature=4.319 | | Etotal =121.304 grad(E)=0.460 E(BOND)=42.639 E(ANGL)=41.802 | | E(DIHE)=12.198 E(IMPR)=14.043 E(VDW )=29.582 E(ELEC)=74.281 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=4.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1483.171 E(kin)=6538.427 temperature=474.481 | | Etotal =-8021.598 grad(E)=34.234 E(BOND)=2076.441 E(ANGL)=1858.445 | | E(DIHE)=2334.715 E(IMPR)=319.834 E(VDW )=209.740 E(ELEC)=-14869.402 | | E(HARM)=0.000 E(CDIH)=17.478 E(NCS )=0.000 E(NOE )=31.151 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1410.722 E(kin)=6565.650 temperature=476.456 | | Etotal =-7976.371 grad(E)=34.533 E(BOND)=2099.796 E(ANGL)=1871.078 | | E(DIHE)=2312.639 E(IMPR)=312.071 E(VDW )=219.480 E(ELEC)=-14841.470 | | E(HARM)=0.000 E(CDIH)=15.147 E(NCS )=0.000 E(NOE )=34.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.594 E(kin)=41.212 temperature=2.991 | | Etotal =50.868 grad(E)=0.296 E(BOND)=31.662 E(ANGL)=27.708 | | E(DIHE)=9.712 E(IMPR)=7.225 E(VDW )=13.307 E(ELEC)=33.416 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=5.963 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1329.833 E(kin)=6562.993 temperature=476.263 | | Etotal =-7892.825 grad(E)=34.635 E(BOND)=2110.347 E(ANGL)=1882.559 | | E(DIHE)=2307.731 E(IMPR)=310.913 E(VDW )=184.270 E(ELEC)=-14738.596 | | E(HARM)=0.000 E(CDIH)=14.733 E(NCS )=0.000 E(NOE )=35.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.141 E(kin)=55.532 temperature=4.030 | | Etotal =118.362 grad(E)=0.429 E(BOND)=40.636 E(ANGL)=39.325 | | E(DIHE)=11.967 E(IMPR)=12.704 E(VDW )=33.374 E(ELEC)=89.136 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=5.211 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : -0.03954 -0.00065 0.03996 ang. mom. [amu A/ps] : 44414.72343 -2367.17489 290150.55632 kin. ener. [Kcal/mol] : 0.87294 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-1759.054 E(kin)=6121.865 temperature=444.252 | | Etotal =-7880.919 grad(E)=33.812 E(BOND)=2035.155 E(ANGL)=1912.477 | | E(DIHE)=2334.715 E(IMPR)=447.767 E(VDW )=209.740 E(ELEC)=-14869.402 | | E(HARM)=0.000 E(CDIH)=17.478 E(NCS )=0.000 E(NOE )=31.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2019.460 E(kin)=6204.628 temperature=450.257 | | Etotal =-8224.088 grad(E)=33.232 E(BOND)=2040.306 E(ANGL)=1771.914 | | E(DIHE)=2286.857 E(IMPR)=334.529 E(VDW )=192.407 E(ELEC)=-14895.307 | | E(HARM)=0.000 E(CDIH)=11.136 E(NCS )=0.000 E(NOE )=34.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1930.610 E(kin)=6233.780 temperature=452.373 | | Etotal =-8164.389 grad(E)=33.533 E(BOND)=2032.639 E(ANGL)=1807.068 | | E(DIHE)=2293.439 E(IMPR)=364.782 E(VDW )=164.718 E(ELEC)=-14870.483 | | E(HARM)=0.000 E(CDIH)=14.359 E(NCS )=0.000 E(NOE )=29.089 | | 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 50 steps ----------------------- | E(kin)+E(total)=116.225 E(kin)=50.814 temperature=3.687 | | Etotal =109.182 grad(E)=0.286 E(BOND)=35.549 E(ANGL)=40.335 | | E(DIHE)=15.236 E(IMPR)=27.442 E(VDW )=46.107 E(ELEC)=37.342 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=2.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2062.067 E(kin)=6229.667 temperature=452.075 | | Etotal =-8291.734 grad(E)=33.369 E(BOND)=2078.852 E(ANGL)=1739.139 | | E(DIHE)=2287.225 E(IMPR)=348.503 E(VDW )=295.792 E(ELEC)=-15091.541 | | E(HARM)=0.000 E(CDIH)=16.159 E(NCS )=0.000 E(NOE )=34.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2027.157 E(kin)=6207.472 temperature=450.464 | | Etotal =-8234.629 grad(E)=33.460 E(BOND)=2034.261 E(ANGL)=1772.534 | | E(DIHE)=2293.649 E(IMPR)=331.381 E(VDW )=241.383 E(ELEC)=-14954.798 | | E(HARM)=0.000 E(CDIH)=14.442 E(NCS )=0.000 E(NOE )=32.517 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.820 E(kin)=32.967 temperature=2.392 | | Etotal =39.024 grad(E)=0.246 E(BOND)=35.353 E(ANGL)=26.739 | | E(DIHE)=8.126 E(IMPR)=8.959 E(VDW )=29.177 E(ELEC)=58.453 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=2.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1978.883 E(kin)=6220.626 temperature=451.418 | | Etotal =-8199.509 grad(E)=33.497 E(BOND)=2033.450 E(ANGL)=1789.801 | | E(DIHE)=2293.544 E(IMPR)=348.081 E(VDW )=203.050 E(ELEC)=-14912.640 | | E(HARM)=0.000 E(CDIH)=14.401 E(NCS )=0.000 E(NOE )=30.803 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=96.337 E(kin)=44.805 temperature=3.251 | | Etotal =89.192 grad(E)=0.269 E(BOND)=35.460 E(ANGL)=38.329 | | E(DIHE)=12.210 E(IMPR)=26.373 E(VDW )=54.387 E(ELEC)=64.675 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=3.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2175.251 E(kin)=6167.846 temperature=447.588 | | Etotal =-8343.097 grad(E)=33.421 E(BOND)=2050.723 E(ANGL)=1760.771 | | E(DIHE)=2304.779 E(IMPR)=340.669 E(VDW )=228.163 E(ELEC)=-15081.812 | | E(HARM)=0.000 E(CDIH)=9.029 E(NCS )=0.000 E(NOE )=44.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2148.084 E(kin)=6213.627 temperature=450.911 | | Etotal =-8361.711 grad(E)=33.288 E(BOND)=2011.763 E(ANGL)=1770.152 | | E(DIHE)=2304.694 E(IMPR)=337.199 E(VDW )=254.335 E(ELEC)=-15092.831 | | E(HARM)=0.000 E(CDIH)=12.402 E(NCS )=0.000 E(NOE )=40.576 | | 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)=41.509 E(kin)=41.889 temperature=3.040 | | Etotal =47.903 grad(E)=0.233 E(BOND)=32.808 E(ANGL)=27.094 | | E(DIHE)=11.104 E(IMPR)=7.411 E(VDW )=36.296 E(ELEC)=42.481 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=3.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2035.283 E(kin)=6218.293 temperature=451.249 | | Etotal =-8253.576 grad(E)=33.427 E(BOND)=2026.221 E(ANGL)=1783.251 | | E(DIHE)=2297.260 E(IMPR)=344.454 E(VDW )=220.145 E(ELEC)=-14972.704 | | E(HARM)=0.000 E(CDIH)=13.735 E(NCS )=0.000 E(NOE )=34.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.558 E(kin)=43.979 temperature=3.191 | | Etotal =109.155 grad(E)=0.276 E(BOND)=36.078 E(ANGL)=36.192 | | E(DIHE)=12.966 E(IMPR)=22.546 E(VDW )=54.732 E(ELEC)=102.982 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=5.609 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 551872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2273.661 E(kin)=6187.566 temperature=449.019 | | Etotal =-8461.227 grad(E)=32.960 E(BOND)=1988.815 E(ANGL)=1727.924 | | E(DIHE)=2308.002 E(IMPR)=315.246 E(VDW )=347.731 E(ELEC)=-15188.553 | | E(HARM)=0.000 E(CDIH)=10.623 E(NCS )=0.000 E(NOE )=28.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2228.534 E(kin)=6213.799 temperature=450.923 | | Etotal =-8442.333 grad(E)=33.165 E(BOND)=1989.472 E(ANGL)=1753.299 | | E(DIHE)=2304.412 E(IMPR)=328.487 E(VDW )=255.097 E(ELEC)=-15125.071 | | E(HARM)=0.000 E(CDIH)=13.405 E(NCS )=0.000 E(NOE )=38.566 | | 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)=27.870 E(kin)=27.138 temperature=1.969 | | Etotal =32.992 grad(E)=0.147 E(BOND)=29.742 E(ANGL)=36.424 | | E(DIHE)=9.507 E(IMPR)=17.526 E(VDW )=34.878 E(ELEC)=32.308 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=7.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2083.596 E(kin)=6217.169 temperature=451.168 | | Etotal =-8300.766 grad(E)=33.361 E(BOND)=2017.034 E(ANGL)=1775.763 | | E(DIHE)=2299.048 E(IMPR)=340.462 E(VDW )=228.883 E(ELEC)=-15010.796 | | E(HARM)=0.000 E(CDIH)=13.652 E(NCS )=0.000 E(NOE )=35.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.534 E(kin)=40.478 temperature=2.937 | | Etotal =126.051 grad(E)=0.274 E(BOND)=38.086 E(ANGL)=38.501 | | E(DIHE)=12.581 E(IMPR)=22.491 E(VDW )=52.724 E(ELEC)=112.107 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=6.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : -0.01098 0.08770 0.03693 ang. mom. [amu A/ps] : -6522.87582 66661.75736 2412.10521 kin. ener. [Kcal/mol] : 2.53464 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-2365.227 E(kin)=5953.185 temperature=432.011 | | Etotal =-8318.413 grad(E)=32.660 E(BOND)=1952.602 E(ANGL)=1780.854 | | E(DIHE)=2308.002 E(IMPR)=441.345 E(VDW )=347.731 E(ELEC)=-15188.553 | | E(HARM)=0.000 E(CDIH)=10.623 E(NCS )=0.000 E(NOE )=28.984 | | 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 552961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2800.855 E(kin)=5816.635 temperature=422.102 | | Etotal =-8617.490 grad(E)=32.965 E(BOND)=1966.596 E(ANGL)=1708.343 | | E(DIHE)=2316.869 E(IMPR)=339.348 E(VDW )=300.464 E(ELEC)=-15299.294 | | E(HARM)=0.000 E(CDIH)=16.056 E(NCS )=0.000 E(NOE )=34.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2646.313 E(kin)=5908.868 temperature=428.795 | | Etotal =-8555.182 grad(E)=32.677 E(BOND)=1961.989 E(ANGL)=1692.898 | | E(DIHE)=2310.017 E(IMPR)=359.006 E(VDW )=263.524 E(ELEC)=-15197.617 | | E(HARM)=0.000 E(CDIH)=14.352 E(NCS )=0.000 E(NOE )=40.649 | | 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)=139.153 E(kin)=49.359 temperature=3.582 | | Etotal =119.826 grad(E)=0.358 E(BOND)=40.824 E(ANGL)=40.430 | | E(DIHE)=10.610 E(IMPR)=28.255 E(VDW )=37.254 E(ELEC)=45.334 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=5.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2872.522 E(kin)=5817.346 temperature=422.153 | | Etotal =-8689.868 grad(E)=32.795 E(BOND)=1946.992 E(ANGL)=1645.244 | | E(DIHE)=2308.918 E(IMPR)=357.303 E(VDW )=329.857 E(ELEC)=-15332.726 | | E(HARM)=0.000 E(CDIH)=16.699 E(NCS )=0.000 E(NOE )=37.846 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2810.543 E(kin)=5865.323 temperature=425.635 | | Etotal =-8675.866 grad(E)=32.453 E(BOND)=1944.372 E(ANGL)=1665.236 | | E(DIHE)=2305.720 E(IMPR)=351.632 E(VDW )=332.589 E(ELEC)=-15324.135 | | E(HARM)=0.000 E(CDIH)=14.049 E(NCS )=0.000 E(NOE )=34.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.376 E(kin)=41.803 temperature=3.034 | | Etotal =54.375 grad(E)=0.318 E(BOND)=29.704 E(ANGL)=34.116 | | E(DIHE)=5.710 E(IMPR)=16.296 E(VDW )=22.538 E(ELEC)=25.703 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=6.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2728.428 E(kin)=5887.096 temperature=427.215 | | Etotal =-8615.524 grad(E)=32.565 E(BOND)=1953.181 E(ANGL)=1679.067 | | E(DIHE)=2307.869 E(IMPR)=355.319 E(VDW )=298.056 E(ELEC)=-15260.876 | | E(HARM)=0.000 E(CDIH)=14.200 E(NCS )=0.000 E(NOE )=37.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.065 E(kin)=50.655 temperature=3.676 | | Etotal =110.900 grad(E)=0.357 E(BOND)=36.770 E(ANGL)=39.881 | | E(DIHE)=8.786 E(IMPR)=23.357 E(VDW )=46.264 E(ELEC)=73.209 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=6.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2970.690 E(kin)=5860.033 temperature=425.251 | | Etotal =-8830.723 grad(E)=32.223 E(BOND)=1937.477 E(ANGL)=1635.907 | | E(DIHE)=2282.277 E(IMPR)=339.656 E(VDW )=395.457 E(ELEC)=-15471.241 | | E(HARM)=0.000 E(CDIH)=10.507 E(NCS )=0.000 E(NOE )=39.238 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2938.450 E(kin)=5869.505 temperature=425.938 | | Etotal =-8807.955 grad(E)=32.260 E(BOND)=1931.189 E(ANGL)=1636.641 | | E(DIHE)=2290.729 E(IMPR)=331.572 E(VDW )=356.514 E(ELEC)=-15407.586 | | E(HARM)=0.000 E(CDIH)=12.973 E(NCS )=0.000 E(NOE )=40.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.655 E(kin)=40.264 temperature=2.922 | | Etotal =51.550 grad(E)=0.370 E(BOND)=24.884 E(ANGL)=30.828 | | E(DIHE)=9.519 E(IMPR)=10.852 E(VDW )=27.248 E(ELEC)=43.262 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=4.832 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2798.436 E(kin)=5881.232 temperature=426.789 | | Etotal =-8679.668 grad(E)=32.463 E(BOND)=1945.850 E(ANGL)=1664.925 | | E(DIHE)=2302.155 E(IMPR)=347.404 E(VDW )=317.542 E(ELEC)=-15309.779 | | E(HARM)=0.000 E(CDIH)=13.791 E(NCS )=0.000 E(NOE )=38.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.895 E(kin)=48.164 temperature=3.495 | | Etotal =131.582 grad(E)=0.389 E(BOND)=34.860 E(ANGL)=42.156 | | E(DIHE)=12.122 E(IMPR)=22.984 E(VDW )=49.334 E(ELEC)=94.763 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=6.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2985.127 E(kin)=5839.255 temperature=423.743 | | Etotal =-8824.383 grad(E)=32.075 E(BOND)=1937.881 E(ANGL)=1685.343 | | E(DIHE)=2287.375 E(IMPR)=348.297 E(VDW )=311.637 E(ELEC)=-15439.943 | | E(HARM)=0.000 E(CDIH)=8.369 E(NCS )=0.000 E(NOE )=36.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2994.913 E(kin)=5857.575 temperature=425.073 | | Etotal =-8852.488 grad(E)=32.165 E(BOND)=1922.943 E(ANGL)=1660.352 | | E(DIHE)=2295.411 E(IMPR)=346.739 E(VDW )=398.637 E(ELEC)=-15527.044 | | E(HARM)=0.000 E(CDIH)=12.385 E(NCS )=0.000 E(NOE )=38.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.830 E(kin)=36.663 temperature=2.661 | | Etotal =41.023 grad(E)=0.322 E(BOND)=27.993 E(ANGL)=31.303 | | E(DIHE)=9.713 E(IMPR)=8.271 E(VDW )=37.920 E(ELEC)=46.605 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=6.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2847.555 E(kin)=5875.318 temperature=426.360 | | Etotal =-8722.873 grad(E)=32.389 E(BOND)=1940.123 E(ANGL)=1663.782 | | E(DIHE)=2300.469 E(IMPR)=347.237 E(VDW )=337.816 E(ELEC)=-15364.095 | | E(HARM)=0.000 E(CDIH)=13.440 E(NCS )=0.000 E(NOE )=38.355 | | 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 200 steps ----------------------- | E(kin)+E(total)=153.395 E(kin)=46.699 temperature=3.389 | | Etotal =137.862 grad(E)=0.395 E(BOND)=34.723 E(ANGL)=39.771 | | E(DIHE)=11.930 E(IMPR)=20.332 E(VDW )=58.463 E(ELEC)=126.999 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=6.344 | | 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] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : -0.04256 -0.00158 -0.03197 ang. mom. [amu A/ps] :-153663.35492-106410.20444 -70150.33061 kin. ener. [Kcal/mol] : 0.78336 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-3173.934 E(kin)=5495.657 temperature=398.809 | | Etotal =-8669.591 grad(E)=31.850 E(BOND)=1902.441 E(ANGL)=1736.256 | | E(DIHE)=2287.375 E(IMPR)=487.616 E(VDW )=311.637 E(ELEC)=-15439.943 | | E(HARM)=0.000 E(CDIH)=8.369 E(NCS )=0.000 E(NOE )=36.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3589.790 E(kin)=5582.054 temperature=405.079 | | Etotal =-9171.844 grad(E)=31.277 E(BOND)=1873.472 E(ANGL)=1576.930 | | E(DIHE)=2288.071 E(IMPR)=355.432 E(VDW )=327.187 E(ELEC)=-15635.188 | | E(HARM)=0.000 E(CDIH)=12.471 E(NCS )=0.000 E(NOE )=29.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3412.404 E(kin)=5565.200 temperature=403.856 | | Etotal =-8977.604 grad(E)=31.506 E(BOND)=1857.063 E(ANGL)=1643.396 | | E(DIHE)=2288.486 E(IMPR)=383.661 E(VDW )=346.113 E(ELEC)=-15548.543 | | E(HARM)=0.000 E(CDIH)=13.645 E(NCS )=0.000 E(NOE )=38.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.106 E(kin)=36.228 temperature=2.629 | | Etotal =129.073 grad(E)=0.213 E(BOND)=44.223 E(ANGL)=43.102 | | E(DIHE)=8.107 E(IMPR)=38.099 E(VDW )=16.884 E(ELEC)=59.871 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=6.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3733.557 E(kin)=5532.427 temperature=401.477 | | Etotal =-9265.984 grad(E)=31.005 E(BOND)=1819.375 E(ANGL)=1574.537 | | E(DIHE)=2279.476 E(IMPR)=339.575 E(VDW )=350.309 E(ELEC)=-15676.920 | | E(HARM)=0.000 E(CDIH)=8.540 E(NCS )=0.000 E(NOE )=39.125 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3660.016 E(kin)=5528.491 temperature=401.192 | | Etotal =-9188.506 grad(E)=31.200 E(BOND)=1843.773 E(ANGL)=1578.717 | | E(DIHE)=2299.135 E(IMPR)=340.446 E(VDW )=391.535 E(ELEC)=-15694.296 | | E(HARM)=0.000 E(CDIH)=12.978 E(NCS )=0.000 E(NOE )=39.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.713 E(kin)=44.463 temperature=3.227 | | Etotal =59.601 grad(E)=0.288 E(BOND)=35.570 E(ANGL)=26.608 | | E(DIHE)=14.033 E(IMPR)=15.741 E(VDW )=29.014 E(ELEC)=40.724 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=7.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3536.210 E(kin)=5546.845 temperature=402.524 | | Etotal =-9083.055 grad(E)=31.353 E(BOND)=1850.418 E(ANGL)=1611.057 | | E(DIHE)=2293.810 E(IMPR)=362.054 E(VDW )=368.824 E(ELEC)=-15621.419 | | E(HARM)=0.000 E(CDIH)=13.312 E(NCS )=0.000 E(NOE )=38.890 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.166 E(kin)=44.515 temperature=3.230 | | Etotal =145.692 grad(E)=0.296 E(BOND)=40.677 E(ANGL)=48.257 | | E(DIHE)=12.636 E(IMPR)=36.284 E(VDW )=32.852 E(ELEC)=89.064 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=6.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3677.604 E(kin)=5550.829 temperature=402.813 | | Etotal =-9228.434 grad(E)=30.983 E(BOND)=1797.105 E(ANGL)=1578.554 | | E(DIHE)=2295.221 E(IMPR)=364.139 E(VDW )=452.476 E(ELEC)=-15759.931 | | E(HARM)=0.000 E(CDIH)=10.139 E(NCS )=0.000 E(NOE )=33.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3741.138 E(kin)=5504.866 temperature=399.477 | | Etotal =-9246.005 grad(E)=31.161 E(BOND)=1834.042 E(ANGL)=1563.883 | | E(DIHE)=2284.548 E(IMPR)=358.024 E(VDW )=430.583 E(ELEC)=-15768.028 | | E(HARM)=0.000 E(CDIH)=12.405 E(NCS )=0.000 E(NOE )=38.537 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.743 E(kin)=37.390 temperature=2.713 | | Etotal =47.774 grad(E)=0.200 E(BOND)=41.311 E(ANGL)=27.127 | | E(DIHE)=7.483 E(IMPR)=7.607 E(VDW )=29.063 E(ELEC)=48.954 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=5.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3604.519 E(kin)=5532.852 temperature=401.508 | | Etotal =-9137.372 grad(E)=31.289 E(BOND)=1844.959 E(ANGL)=1595.332 | | E(DIHE)=2290.723 E(IMPR)=360.710 E(VDW )=389.411 E(ELEC)=-15670.289 | | E(HARM)=0.000 E(CDIH)=13.009 E(NCS )=0.000 E(NOE )=38.772 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.265 E(kin)=46.676 temperature=3.387 | | Etotal =144.264 grad(E)=0.282 E(BOND)=41.612 E(ANGL)=47.878 | | E(DIHE)=12.007 E(IMPR)=30.010 E(VDW )=42.996 E(ELEC)=104.229 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=6.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3728.784 E(kin)=5514.412 temperature=400.170 | | Etotal =-9243.195 grad(E)=31.174 E(BOND)=1832.479 E(ANGL)=1541.872 | | E(DIHE)=2270.614 E(IMPR)=347.188 E(VDW )=359.097 E(ELEC)=-15650.057 | | E(HARM)=0.000 E(CDIH)=14.433 E(NCS )=0.000 E(NOE )=41.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3711.297 E(kin)=5518.637 temperature=400.477 | | Etotal =-9229.934 grad(E)=31.222 E(BOND)=1834.406 E(ANGL)=1581.916 | | E(DIHE)=2280.403 E(IMPR)=349.806 E(VDW )=377.668 E(ELEC)=-15705.206 | | E(HARM)=0.000 E(CDIH)=12.236 E(NCS )=0.000 E(NOE )=38.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.440 E(kin)=26.239 temperature=1.904 | | Etotal =25.695 grad(E)=0.153 E(BOND)=34.670 E(ANGL)=24.334 | | E(DIHE)=7.798 E(IMPR)=7.443 E(VDW )=27.096 E(ELEC)=32.644 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=8.336 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3631.214 E(kin)=5529.298 temperature=401.250 | | Etotal =-9160.512 grad(E)=31.272 E(BOND)=1842.321 E(ANGL)=1591.978 | | E(DIHE)=2288.143 E(IMPR)=357.984 E(VDW )=386.475 E(ELEC)=-15679.018 | | E(HARM)=0.000 E(CDIH)=12.816 E(NCS )=0.000 E(NOE )=38.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.889 E(kin)=42.942 temperature=3.116 | | Etotal =131.835 grad(E)=0.258 E(BOND)=40.250 E(ANGL)=43.601 | | E(DIHE)=11.971 E(IMPR)=26.676 E(VDW )=39.948 E(ELEC)=92.966 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=6.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : 0.00999 -0.03778 -0.00070 ang. mom. [amu A/ps] : 208149.67365 -45540.06977-290972.88208 kin. ener. [Kcal/mol] : 0.42190 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-3928.906 E(kin)=5160.251 temperature=374.469 | | Etotal =-9089.157 grad(E)=31.049 E(BOND)=1798.397 E(ANGL)=1591.117 | | E(DIHE)=2270.614 E(IMPR)=486.064 E(VDW )=359.097 E(ELEC)=-15650.057 | | E(HARM)=0.000 E(CDIH)=14.433 E(NCS )=0.000 E(NOE )=41.178 | | 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 563559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4369.414 E(kin)=5220.394 temperature=378.834 | | Etotal =-9589.808 grad(E)=29.877 E(BOND)=1681.047 E(ANGL)=1489.775 | | E(DIHE)=2288.168 E(IMPR)=366.652 E(VDW )=393.503 E(ELEC)=-15859.159 | | E(HARM)=0.000 E(CDIH)=11.571 E(NCS )=0.000 E(NOE )=38.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4176.557 E(kin)=5221.952 temperature=378.947 | | Etotal =-9398.508 grad(E)=30.549 E(BOND)=1763.475 E(ANGL)=1530.238 | | E(DIHE)=2279.976 E(IMPR)=366.768 E(VDW )=375.560 E(ELEC)=-15762.815 | | E(HARM)=0.000 E(CDIH)=12.337 E(NCS )=0.000 E(NOE )=35.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.104 E(kin)=37.743 temperature=2.739 | | Etotal =122.613 grad(E)=0.304 E(BOND)=37.033 E(ANGL)=44.641 | | E(DIHE)=11.757 E(IMPR)=30.109 E(VDW )=19.704 E(ELEC)=73.444 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=6.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4500.618 E(kin)=5201.158 temperature=377.438 | | Etotal =-9701.776 grad(E)=29.855 E(BOND)=1731.010 E(ANGL)=1428.650 | | E(DIHE)=2297.738 E(IMPR)=363.696 E(VDW )=452.848 E(ELEC)=-16023.810 | | E(HARM)=0.000 E(CDIH)=11.389 E(NCS )=0.000 E(NOE )=36.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4435.682 E(kin)=5183.285 temperature=376.141 | | Etotal =-9618.967 grad(E)=30.212 E(BOND)=1740.030 E(ANGL)=1483.752 | | E(DIHE)=2284.953 E(IMPR)=363.428 E(VDW )=440.521 E(ELEC)=-15981.204 | | E(HARM)=0.000 E(CDIH)=13.423 E(NCS )=0.000 E(NOE )=36.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.960 E(kin)=23.898 temperature=1.734 | | Etotal =53.520 grad(E)=0.154 E(BOND)=32.939 E(ANGL)=25.423 | | E(DIHE)=5.369 E(IMPR)=12.688 E(VDW )=25.651 E(ELEC)=57.344 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=3.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4306.119 E(kin)=5202.618 temperature=377.544 | | Etotal =-9508.738 grad(E)=30.381 E(BOND)=1751.752 E(ANGL)=1506.995 | | E(DIHE)=2282.464 E(IMPR)=365.098 E(VDW )=408.040 E(ELEC)=-15872.009 | | E(HARM)=0.000 E(CDIH)=12.880 E(NCS )=0.000 E(NOE )=36.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.434 E(kin)=37.035 temperature=2.688 | | Etotal =145.257 grad(E)=0.294 E(BOND)=36.954 E(ANGL)=43.126 | | E(DIHE)=9.472 E(IMPR)=23.164 E(VDW )=39.726 E(ELEC)=127.533 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=5.379 | | 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 563227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4571.383 E(kin)=5146.313 temperature=373.458 | | Etotal =-9717.696 grad(E)=30.133 E(BOND)=1754.186 E(ANGL)=1519.055 | | E(DIHE)=2276.381 E(IMPR)=344.000 E(VDW )=416.354 E(ELEC)=-16076.512 | | E(HARM)=0.000 E(CDIH)=11.415 E(NCS )=0.000 E(NOE )=37.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4515.189 E(kin)=5176.362 temperature=375.638 | | Etotal =-9691.551 grad(E)=30.095 E(BOND)=1739.972 E(ANGL)=1460.115 | | E(DIHE)=2291.366 E(IMPR)=357.620 E(VDW )=475.120 E(ELEC)=-16066.390 | | E(HARM)=0.000 E(CDIH)=10.756 E(NCS )=0.000 E(NOE )=39.890 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.761 E(kin)=40.986 temperature=2.974 | | Etotal =52.198 grad(E)=0.175 E(BOND)=34.198 E(ANGL)=27.675 | | E(DIHE)=6.488 E(IMPR)=9.029 E(VDW )=27.415 E(ELEC)=25.874 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=2.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4375.809 E(kin)=5193.866 temperature=376.909 | | Etotal =-9569.676 grad(E)=30.286 E(BOND)=1747.826 E(ANGL)=1491.368 | | E(DIHE)=2285.432 E(IMPR)=362.605 E(VDW )=430.400 E(ELEC)=-15936.803 | | E(HARM)=0.000 E(CDIH)=12.172 E(NCS )=0.000 E(NOE )=37.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.968 E(kin)=40.343 temperature=2.928 | | Etotal =149.671 grad(E)=0.293 E(BOND)=36.484 E(ANGL)=44.537 | | E(DIHE)=9.563 E(IMPR)=19.933 E(VDW )=47.985 E(ELEC)=139.509 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=5.017 | | 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 562682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4477.816 E(kin)=5176.910 temperature=375.678 | | Etotal =-9654.726 grad(E)=29.987 E(BOND)=1734.481 E(ANGL)=1461.222 | | E(DIHE)=2282.027 E(IMPR)=351.170 E(VDW )=287.325 E(ELEC)=-15825.060 | | E(HARM)=0.000 E(CDIH)=12.455 E(NCS )=0.000 E(NOE )=41.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4496.619 E(kin)=5156.406 temperature=374.190 | | Etotal =-9653.025 grad(E)=30.046 E(BOND)=1738.294 E(ANGL)=1494.273 | | E(DIHE)=2287.606 E(IMPR)=339.187 E(VDW )=376.628 E(ELEC)=-15937.048 | | E(HARM)=0.000 E(CDIH)=10.284 E(NCS )=0.000 E(NOE )=37.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.558 E(kin)=34.085 temperature=2.473 | | Etotal =41.466 grad(E)=0.238 E(BOND)=36.506 E(ANGL)=27.411 | | E(DIHE)=5.171 E(IMPR)=4.031 E(VDW )=43.391 E(ELEC)=58.497 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=2.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4406.012 E(kin)=5184.501 temperature=376.229 | | Etotal =-9590.513 grad(E)=30.226 E(BOND)=1745.443 E(ANGL)=1492.094 | | E(DIHE)=2285.975 E(IMPR)=356.751 E(VDW )=416.957 E(ELEC)=-15936.864 | | E(HARM)=0.000 E(CDIH)=11.700 E(NCS )=0.000 E(NOE )=37.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.913 E(kin)=42.122 temperature=3.057 | | Etotal =136.138 grad(E)=0.299 E(BOND)=36.722 E(ANGL)=40.952 | | E(DIHE)=8.727 E(IMPR)=20.121 E(VDW )=52.343 E(ELEC)=124.308 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=4.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : 0.05610 0.05578 0.00952 ang. mom. [amu A/ps] : 162370.33653 71361.29476 -91220.02767 kin. ener. [Kcal/mol] : 1.75403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-4687.192 E(kin)=4813.192 temperature=349.284 | | Etotal =-9500.384 grad(E)=29.952 E(BOND)=1701.367 E(ANGL)=1508.210 | | E(DIHE)=2282.027 E(IMPR)=491.638 E(VDW )=287.325 E(ELEC)=-15825.060 | | E(HARM)=0.000 E(CDIH)=12.455 E(NCS )=0.000 E(NOE )=41.654 | | 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 562607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5054.296 E(kin)=4877.636 temperature=353.960 | | Etotal =-9931.931 grad(E)=29.110 E(BOND)=1653.046 E(ANGL)=1417.248 | | E(DIHE)=2285.805 E(IMPR)=355.092 E(VDW )=362.185 E(ELEC)=-16061.921 | | E(HARM)=0.000 E(CDIH)=9.823 E(NCS )=0.000 E(NOE )=46.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4885.853 E(kin)=4869.457 temperature=353.367 | | Etotal =-9755.310 grad(E)=29.325 E(BOND)=1684.712 E(ANGL)=1461.691 | | E(DIHE)=2280.040 E(IMPR)=371.673 E(VDW )=337.442 E(ELEC)=-15939.977 | | E(HARM)=0.000 E(CDIH)=12.009 E(NCS )=0.000 E(NOE )=37.099 | | 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)=109.037 E(kin)=28.205 temperature=2.047 | | Etotal =105.976 grad(E)=0.254 E(BOND)=40.436 E(ANGL)=34.736 | | E(DIHE)=5.504 E(IMPR)=31.507 E(VDW )=52.681 E(ELEC)=99.045 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=5.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5241.715 E(kin)=4856.088 temperature=352.397 | | Etotal =-10097.803 grad(E)=28.871 E(BOND)=1578.158 E(ANGL)=1425.346 | | E(DIHE)=2277.640 E(IMPR)=337.711 E(VDW )=495.207 E(ELEC)=-16263.043 | | E(HARM)=0.000 E(CDIH)=17.069 E(NCS )=0.000 E(NOE )=34.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5182.134 E(kin)=4845.226 temperature=351.608 | | Etotal =-10027.360 grad(E)=28.902 E(BOND)=1654.295 E(ANGL)=1390.146 | | E(DIHE)=2282.894 E(IMPR)=365.911 E(VDW )=417.739 E(ELEC)=-16187.464 | | E(HARM)=0.000 E(CDIH)=10.161 E(NCS )=0.000 E(NOE )=38.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.850 E(kin)=34.746 temperature=2.521 | | Etotal =46.071 grad(E)=0.189 E(BOND)=34.194 E(ANGL)=24.666 | | E(DIHE)=10.234 E(IMPR)=13.837 E(VDW )=33.091 E(ELEC)=56.980 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=3.470 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5033.994 E(kin)=4857.341 temperature=352.488 | | Etotal =-9891.335 grad(E)=29.114 E(BOND)=1669.503 E(ANGL)=1425.918 | | E(DIHE)=2281.467 E(IMPR)=368.792 E(VDW )=377.591 E(ELEC)=-16063.720 | | E(HARM)=0.000 E(CDIH)=11.085 E(NCS )=0.000 E(NOE )=38.028 | | 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 100 steps ----------------------- | E(kin)+E(total)=170.538 E(kin)=33.885 temperature=2.459 | | Etotal =158.680 grad(E)=0.307 E(BOND)=40.416 E(ANGL)=46.767 | | E(DIHE)=8.340 E(IMPR)=24.502 E(VDW )=59.557 E(ELEC)=147.786 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=4.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5332.393 E(kin)=4879.351 temperature=354.085 | | Etotal =-10211.744 grad(E)=28.591 E(BOND)=1567.260 E(ANGL)=1413.707 | | E(DIHE)=2283.526 E(IMPR)=330.311 E(VDW )=495.084 E(ELEC)=-16345.316 | | E(HARM)=0.000 E(CDIH)=15.074 E(NCS )=0.000 E(NOE )=28.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5298.362 E(kin)=4835.154 temperature=350.877 | | Etotal =-10133.515 grad(E)=28.716 E(BOND)=1638.905 E(ANGL)=1405.931 | | E(DIHE)=2285.287 E(IMPR)=341.045 E(VDW )=470.523 E(ELEC)=-16321.425 | | E(HARM)=0.000 E(CDIH)=14.892 E(NCS )=0.000 E(NOE )=31.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.031 E(kin)=33.208 temperature=2.410 | | Etotal =34.611 grad(E)=0.170 E(BOND)=38.122 E(ANGL)=16.916 | | E(DIHE)=4.624 E(IMPR)=11.328 E(VDW )=16.398 E(ELEC)=44.808 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=2.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5122.116 E(kin)=4849.945 temperature=351.951 | | Etotal =-9972.062 grad(E)=28.981 E(BOND)=1659.304 E(ANGL)=1419.256 | | E(DIHE)=2282.740 E(IMPR)=359.543 E(VDW )=408.568 E(ELEC)=-16149.622 | | E(HARM)=0.000 E(CDIH)=12.354 E(NCS )=0.000 E(NOE )=35.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.227 E(kin)=35.248 temperature=2.558 | | Etotal =173.837 grad(E)=0.328 E(BOND)=42.207 E(ANGL)=40.525 | | E(DIHE)=7.532 E(IMPR)=24.781 E(VDW )=66.133 E(ELEC)=173.170 | | E(HARM)=0.000 E(CDIH)=3.274 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 | ------------------------------------------------------------------------------- NBONDS: found 568656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5394.439 E(kin)=4868.579 temperature=353.303 | | Etotal =-10263.018 grad(E)=28.505 E(BOND)=1595.643 E(ANGL)=1379.782 | | E(DIHE)=2285.029 E(IMPR)=339.248 E(VDW )=493.898 E(ELEC)=-16407.098 | | E(HARM)=0.000 E(CDIH)=8.820 E(NCS )=0.000 E(NOE )=41.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5391.197 E(kin)=4830.512 temperature=350.541 | | Etotal =-10221.709 grad(E)=28.578 E(BOND)=1630.444 E(ANGL)=1379.621 | | E(DIHE)=2290.203 E(IMPR)=342.219 E(VDW )=484.786 E(ELEC)=-16391.994 | | E(HARM)=0.000 E(CDIH)=11.488 E(NCS )=0.000 E(NOE )=31.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.042 E(kin)=29.158 temperature=2.116 | | Etotal =29.360 grad(E)=0.164 E(BOND)=36.351 E(ANGL)=25.037 | | E(DIHE)=6.046 E(IMPR)=10.929 E(VDW )=16.811 E(ELEC)=20.656 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=4.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5189.387 E(kin)=4845.087 temperature=351.598 | | Etotal =-10034.474 grad(E)=28.880 E(BOND)=1652.089 E(ANGL)=1409.347 | | E(DIHE)=2284.606 E(IMPR)=355.212 E(VDW )=427.622 E(ELEC)=-16210.215 | | E(HARM)=0.000 E(CDIH)=12.137 E(NCS )=0.000 E(NOE )=34.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.917 E(kin)=34.860 temperature=2.530 | | Etotal =185.918 grad(E)=0.343 E(BOND)=42.692 E(ANGL)=41.024 | | E(DIHE)=7.883 E(IMPR)=23.382 E(VDW )=66.633 E(ELEC)=183.336 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=5.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : 0.00541 -0.06361 0.00902 ang. mom. [amu A/ps] : 50968.16813 22691.18778 126648.43147 kin. ener. [Kcal/mol] : 1.14829 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-5589.679 E(kin)=4522.397 temperature=328.181 | | Etotal =-10112.076 grad(E)=28.580 E(BOND)=1566.355 E(ANGL)=1424.313 | | E(DIHE)=2285.029 E(IMPR)=474.947 E(VDW )=493.898 E(ELEC)=-16407.098 | | E(HARM)=0.000 E(CDIH)=8.820 E(NCS )=0.000 E(NOE )=41.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6030.345 E(kin)=4445.213 temperature=322.580 | | Etotal =-10475.558 grad(E)=28.229 E(BOND)=1555.279 E(ANGL)=1339.452 | | E(DIHE)=2312.743 E(IMPR)=312.912 E(VDW )=452.883 E(ELEC)=-16486.490 | | E(HARM)=0.000 E(CDIH)=7.038 E(NCS )=0.000 E(NOE )=30.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5892.965 E(kin)=4531.886 temperature=328.870 | | Etotal =-10424.851 grad(E)=28.054 E(BOND)=1588.055 E(ANGL)=1340.089 | | E(DIHE)=2303.067 E(IMPR)=342.264 E(VDW )=479.272 E(ELEC)=-16519.768 | | E(HARM)=0.000 E(CDIH)=10.348 E(NCS )=0.000 E(NOE )=31.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.241 E(kin)=48.357 temperature=3.509 | | Etotal =119.284 grad(E)=0.369 E(BOND)=30.718 E(ANGL)=40.508 | | E(DIHE)=7.661 E(IMPR)=30.794 E(VDW )=16.014 E(ELEC)=48.373 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=5.709 | | 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 570156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6096.715 E(kin)=4437.149 temperature=321.995 | | Etotal =-10533.865 grad(E)=28.023 E(BOND)=1602.180 E(ANGL)=1298.630 | | E(DIHE)=2276.664 E(IMPR)=314.630 E(VDW )=524.692 E(ELEC)=-16604.053 | | E(HARM)=0.000 E(CDIH)=15.496 E(NCS )=0.000 E(NOE )=37.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6072.039 E(kin)=4486.306 temperature=325.562 | | Etotal =-10558.346 grad(E)=27.772 E(BOND)=1575.993 E(ANGL)=1312.984 | | E(DIHE)=2280.957 E(IMPR)=320.671 E(VDW )=527.601 E(ELEC)=-16630.119 | | E(HARM)=0.000 E(CDIH)=13.970 E(NCS )=0.000 E(NOE )=39.598 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.500 E(kin)=36.734 temperature=2.666 | | Etotal =43.055 grad(E)=0.400 E(BOND)=35.906 E(ANGL)=27.570 | | E(DIHE)=12.641 E(IMPR)=11.412 E(VDW )=30.615 E(ELEC)=56.019 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=3.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5982.502 E(kin)=4509.096 temperature=327.216 | | Etotal =-10491.598 grad(E)=27.913 E(BOND)=1582.024 E(ANGL)=1326.537 | | E(DIHE)=2292.012 E(IMPR)=331.467 E(VDW )=503.436 E(ELEC)=-16574.943 | | E(HARM)=0.000 E(CDIH)=12.159 E(NCS )=0.000 E(NOE )=35.710 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.499 E(kin)=48.614 temperature=3.528 | | Etotal =111.787 grad(E)=0.409 E(BOND)=33.953 E(ANGL)=37.204 | | E(DIHE)=15.214 E(IMPR)=25.609 E(VDW )=34.363 E(ELEC)=76.048 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=5.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6173.524 E(kin)=4498.729 temperature=326.464 | | Etotal =-10672.253 grad(E)=27.480 E(BOND)=1522.382 E(ANGL)=1247.867 | | E(DIHE)=2291.622 E(IMPR)=335.700 E(VDW )=507.377 E(ELEC)=-16638.510 | | E(HARM)=0.000 E(CDIH)=12.870 E(NCS )=0.000 E(NOE )=48.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6115.615 E(kin)=4489.769 temperature=325.814 | | Etotal =-10605.384 grad(E)=27.698 E(BOND)=1568.512 E(ANGL)=1301.279 | | E(DIHE)=2277.336 E(IMPR)=323.100 E(VDW )=520.640 E(ELEC)=-16648.378 | | E(HARM)=0.000 E(CDIH)=10.924 E(NCS )=0.000 E(NOE )=41.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.557 E(kin)=34.266 temperature=2.487 | | Etotal =47.859 grad(E)=0.395 E(BOND)=32.289 E(ANGL)=37.576 | | E(DIHE)=9.239 E(IMPR)=11.795 E(VDW )=15.230 E(ELEC)=23.546 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=3.905 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6026.873 E(kin)=4502.654 temperature=326.749 | | Etotal =-10529.527 grad(E)=27.841 E(BOND)=1577.520 E(ANGL)=1318.117 | | E(DIHE)=2287.120 E(IMPR)=328.678 E(VDW )=509.171 E(ELEC)=-16599.422 | | E(HARM)=0.000 E(CDIH)=11.747 E(NCS )=0.000 E(NOE )=37.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.166 E(kin)=45.276 temperature=3.286 | | Etotal =109.415 grad(E)=0.417 E(BOND)=34.009 E(ANGL)=39.181 | | E(DIHE)=15.186 E(IMPR)=22.342 E(VDW )=30.500 E(ELEC)=72.379 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=5.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6204.520 E(kin)=4505.241 temperature=326.936 | | Etotal =-10709.760 grad(E)=27.399 E(BOND)=1534.738 E(ANGL)=1274.140 | | E(DIHE)=2281.718 E(IMPR)=330.052 E(VDW )=497.407 E(ELEC)=-16684.054 | | E(HARM)=0.000 E(CDIH)=7.244 E(NCS )=0.000 E(NOE )=48.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6183.317 E(kin)=4482.160 temperature=325.261 | | Etotal =-10665.478 grad(E)=27.599 E(BOND)=1560.480 E(ANGL)=1302.691 | | E(DIHE)=2284.628 E(IMPR)=313.229 E(VDW )=506.432 E(ELEC)=-16685.091 | | E(HARM)=0.000 E(CDIH)=11.965 E(NCS )=0.000 E(NOE )=40.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.752 E(kin)=33.498 temperature=2.431 | | Etotal =37.730 grad(E)=0.352 E(BOND)=29.876 E(ANGL)=30.161 | | E(DIHE)=6.620 E(IMPR)=13.624 E(VDW )=14.167 E(ELEC)=24.513 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=5.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6065.984 E(kin)=4497.530 temperature=326.377 | | Etotal =-10563.515 grad(E)=27.781 E(BOND)=1573.260 E(ANGL)=1314.261 | | E(DIHE)=2286.497 E(IMPR)=324.816 E(VDW )=508.486 E(ELEC)=-16620.839 | | E(HARM)=0.000 E(CDIH)=11.802 E(NCS )=0.000 E(NOE )=38.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.752 E(kin)=43.551 temperature=3.160 | | Etotal =113.137 grad(E)=0.415 E(BOND)=33.839 E(ANGL)=37.728 | | E(DIHE)=13.605 E(IMPR)=21.576 E(VDW )=27.373 E(ELEC)=73.860 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=5.922 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : -0.03753 -0.00470 -0.00124 ang. mom. [amu A/ps] : 65208.73147 -2535.40855 121990.65262 kin. ener. [Kcal/mol] : 0.39551 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-6341.962 E(kin)=4221.830 temperature=306.370 | | Etotal =-10563.793 grad(E)=27.658 E(BOND)=1507.520 E(ANGL)=1318.989 | | E(DIHE)=2281.718 E(IMPR)=458.388 E(VDW )=497.407 E(ELEC)=-16684.054 | | E(HARM)=0.000 E(CDIH)=7.244 E(NCS )=0.000 E(NOE )=48.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6826.745 E(kin)=4158.806 temperature=301.796 | | Etotal =-10985.551 grad(E)=26.955 E(BOND)=1500.983 E(ANGL)=1188.762 | | E(DIHE)=2278.740 E(IMPR)=305.381 E(VDW )=499.627 E(ELEC)=-16806.598 | | E(HARM)=0.000 E(CDIH)=9.395 E(NCS )=0.000 E(NOE )=38.158 | | 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)=-6646.818 E(kin)=4192.498 temperature=304.241 | | Etotal =-10839.315 grad(E)=27.136 E(BOND)=1516.697 E(ANGL)=1240.445 | | E(DIHE)=2288.333 E(IMPR)=333.674 E(VDW )=509.135 E(ELEC)=-16779.560 | | E(HARM)=0.000 E(CDIH)=11.796 E(NCS )=0.000 E(NOE )=40.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.743 E(kin)=39.619 temperature=2.875 | | Etotal =116.356 grad(E)=0.329 E(BOND)=29.341 E(ANGL)=32.390 | | E(DIHE)=5.636 E(IMPR)=28.619 E(VDW )=14.987 E(ELEC)=41.524 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=3.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6889.421 E(kin)=4136.808 temperature=300.200 | | Etotal =-11026.230 grad(E)=26.785 E(BOND)=1490.056 E(ANGL)=1229.949 | | E(DIHE)=2275.452 E(IMPR)=316.788 E(VDW )=642.724 E(ELEC)=-17034.476 | | E(HARM)=0.000 E(CDIH)=13.589 E(NCS )=0.000 E(NOE )=39.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6888.019 E(kin)=4140.865 temperature=300.494 | | Etotal =-11028.884 grad(E)=26.804 E(BOND)=1497.964 E(ANGL)=1198.563 | | E(DIHE)=2271.069 E(IMPR)=310.506 E(VDW )=599.752 E(ELEC)=-16960.685 | | E(HARM)=0.000 E(CDIH)=14.026 E(NCS )=0.000 E(NOE )=39.922 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.532 E(kin)=24.943 temperature=1.810 | | Etotal =23.937 grad(E)=0.139 E(BOND)=19.608 E(ANGL)=23.434 | | E(DIHE)=5.032 E(IMPR)=9.793 E(VDW )=75.142 E(ELEC)=87.037 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=4.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6767.418 E(kin)=4166.682 temperature=302.368 | | Etotal =-10934.100 grad(E)=26.970 E(BOND)=1507.331 E(ANGL)=1219.504 | | E(DIHE)=2279.701 E(IMPR)=322.090 E(VDW )=554.443 E(ELEC)=-16870.123 | | E(HARM)=0.000 E(CDIH)=12.911 E(NCS )=0.000 E(NOE )=40.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.654 E(kin)=41.981 temperature=3.046 | | Etotal =126.649 grad(E)=0.302 E(BOND)=26.654 E(ANGL)=35.180 | | E(DIHE)=10.152 E(IMPR)=24.324 E(VDW )=70.628 E(ELEC)=113.364 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=4.086 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7013.515 E(kin)=4126.152 temperature=299.427 | | Etotal =-11139.667 grad(E)=26.738 E(BOND)=1477.691 E(ANGL)=1214.959 | | E(DIHE)=2282.916 E(IMPR)=286.879 E(VDW )=566.133 E(ELEC)=-17010.939 | | E(HARM)=0.000 E(CDIH)=13.065 E(NCS )=0.000 E(NOE )=29.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6955.530 E(kin)=4149.344 temperature=301.110 | | Etotal =-11104.874 grad(E)=26.702 E(BOND)=1491.739 E(ANGL)=1198.362 | | E(DIHE)=2279.816 E(IMPR)=298.366 E(VDW )=570.478 E(ELEC)=-16996.559 | | E(HARM)=0.000 E(CDIH)=11.595 E(NCS )=0.000 E(NOE )=41.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.462 E(kin)=23.546 temperature=1.709 | | Etotal =37.094 grad(E)=0.198 E(BOND)=30.854 E(ANGL)=27.890 | | E(DIHE)=9.966 E(IMPR)=11.446 E(VDW )=26.019 E(ELEC)=26.096 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=5.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6830.122 E(kin)=4160.902 temperature=301.948 | | Etotal =-10991.025 grad(E)=26.880 E(BOND)=1502.133 E(ANGL)=1212.456 | | E(DIHE)=2279.739 E(IMPR)=314.182 E(VDW )=559.788 E(ELEC)=-16912.268 | | E(HARM)=0.000 E(CDIH)=12.472 E(NCS )=0.000 E(NOE )=40.472 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.835 E(kin)=37.769 temperature=2.741 | | Etotal =132.788 grad(E)=0.300 E(BOND)=29.068 E(ANGL)=34.405 | | E(DIHE)=10.090 E(IMPR)=23.732 E(VDW )=60.069 E(ELEC)=111.118 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=4.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7009.800 E(kin)=4174.550 temperature=302.939 | | Etotal =-11184.350 grad(E)=26.329 E(BOND)=1481.941 E(ANGL)=1195.932 | | E(DIHE)=2277.507 E(IMPR)=305.056 E(VDW )=605.909 E(ELEC)=-17104.151 | | E(HARM)=0.000 E(CDIH)=7.454 E(NCS )=0.000 E(NOE )=46.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7033.900 E(kin)=4134.222 temperature=300.012 | | Etotal =-11168.122 grad(E)=26.551 E(BOND)=1483.736 E(ANGL)=1193.020 | | E(DIHE)=2277.439 E(IMPR)=308.659 E(VDW )=579.310 E(ELEC)=-17062.167 | | E(HARM)=0.000 E(CDIH)=12.220 E(NCS )=0.000 E(NOE )=39.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.757 E(kin)=23.171 temperature=1.681 | | Etotal =28.010 grad(E)=0.177 E(BOND)=22.110 E(ANGL)=18.512 | | E(DIHE)=8.005 E(IMPR)=13.432 E(VDW )=40.936 E(ELEC)=48.163 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=6.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6881.067 E(kin)=4154.232 temperature=301.464 | | Etotal =-11035.299 grad(E)=26.798 E(BOND)=1497.534 E(ANGL)=1207.597 | | E(DIHE)=2279.164 E(IMPR)=312.801 E(VDW )=564.669 E(ELEC)=-16949.743 | | E(HARM)=0.000 E(CDIH)=12.409 E(NCS )=0.000 E(NOE )=40.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.212 E(kin)=36.573 temperature=2.654 | | Etotal =138.929 grad(E)=0.309 E(BOND)=28.625 E(ANGL)=32.316 | | E(DIHE)=9.663 E(IMPR)=21.754 E(VDW )=56.539 E(ELEC)=118.547 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=5.202 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : 0.01345 -0.02682 -0.00522 ang. mom. [amu A/ps] :-112661.60918 45483.08828-129436.07025 kin. ener. [Kcal/mol] : 0.25612 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-7313.267 E(kin)=3768.683 temperature=273.486 | | Etotal =-11081.950 grad(E)=26.617 E(BOND)=1454.960 E(ANGL)=1237.130 | | E(DIHE)=2277.507 E(IMPR)=393.239 E(VDW )=605.909 E(ELEC)=-17104.151 | | E(HARM)=0.000 E(CDIH)=7.454 E(NCS )=0.000 E(NOE )=46.003 | | 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 577673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7677.255 E(kin)=3820.198 temperature=277.224 | | Etotal =-11497.453 grad(E)=25.895 E(BOND)=1376.109 E(ANGL)=1188.140 | | E(DIHE)=2270.915 E(IMPR)=285.808 E(VDW )=570.243 E(ELEC)=-17242.060 | | E(HARM)=0.000 E(CDIH)=12.946 E(NCS )=0.000 E(NOE )=40.447 | | 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)=-7493.542 E(kin)=3834.946 temperature=278.294 | | Etotal =-11328.489 grad(E)=26.375 E(BOND)=1444.918 E(ANGL)=1175.138 | | E(DIHE)=2284.965 E(IMPR)=304.051 E(VDW )=593.347 E(ELEC)=-17188.846 | | E(HARM)=0.000 E(CDIH)=11.946 E(NCS )=0.000 E(NOE )=45.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.388 E(kin)=30.567 temperature=2.218 | | Etotal =126.964 grad(E)=0.324 E(BOND)=31.696 E(ANGL)=27.460 | | E(DIHE)=7.021 E(IMPR)=21.814 E(VDW )=18.229 E(ELEC)=81.123 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=2.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7742.381 E(kin)=3778.849 temperature=274.224 | | Etotal =-11521.230 grad(E)=26.062 E(BOND)=1437.742 E(ANGL)=1120.061 | | E(DIHE)=2272.020 E(IMPR)=285.691 E(VDW )=628.909 E(ELEC)=-17316.000 | | E(HARM)=0.000 E(CDIH)=11.019 E(NCS )=0.000 E(NOE )=39.329 | | 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)=-7730.223 E(kin)=3797.230 temperature=275.557 | | Etotal =-11527.453 grad(E)=25.956 E(BOND)=1421.574 E(ANGL)=1138.384 | | E(DIHE)=2278.032 E(IMPR)=292.691 E(VDW )=578.828 E(ELEC)=-17285.688 | | E(HARM)=0.000 E(CDIH)=11.701 E(NCS )=0.000 E(NOE )=37.024 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.019 E(kin)=29.785 temperature=2.161 | | Etotal =37.863 grad(E)=0.219 E(BOND)=29.054 E(ANGL)=22.324 | | E(DIHE)=5.210 E(IMPR)=15.969 E(VDW )=28.532 E(ELEC)=24.106 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=2.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7611.883 E(kin)=3816.088 temperature=276.926 | | Etotal =-11427.971 grad(E)=26.165 E(BOND)=1433.246 E(ANGL)=1156.761 | | E(DIHE)=2281.499 E(IMPR)=298.371 E(VDW )=586.088 E(ELEC)=-17237.267 | | E(HARM)=0.000 E(CDIH)=11.823 E(NCS )=0.000 E(NOE )=41.508 | | 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)=150.014 E(kin)=35.586 temperature=2.582 | | Etotal =136.651 grad(E)=0.347 E(BOND)=32.567 E(ANGL)=31.047 | | E(DIHE)=7.088 E(IMPR)=19.943 E(VDW )=25.018 E(ELEC)=76.978 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=5.249 | | 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 577954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7886.833 E(kin)=3803.530 temperature=276.015 | | Etotal =-11690.364 grad(E)=25.901 E(BOND)=1404.125 E(ANGL)=1120.889 | | E(DIHE)=2286.848 E(IMPR)=280.744 E(VDW )=613.081 E(ELEC)=-17459.063 | | E(HARM)=0.000 E(CDIH)=12.085 E(NCS )=0.000 E(NOE )=50.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7808.414 E(kin)=3808.136 temperature=276.349 | | Etotal =-11616.550 grad(E)=25.801 E(BOND)=1417.838 E(ANGL)=1116.313 | | E(DIHE)=2275.680 E(IMPR)=279.152 E(VDW )=627.276 E(ELEC)=-17384.305 | | E(HARM)=0.000 E(CDIH)=10.012 E(NCS )=0.000 E(NOE )=41.485 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.939 E(kin)=18.612 temperature=1.351 | | Etotal =53.145 grad(E)=0.191 E(BOND)=24.722 E(ANGL)=22.895 | | E(DIHE)=5.530 E(IMPR)=12.709 E(VDW )=10.529 E(ELEC)=35.470 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=3.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7677.393 E(kin)=3813.437 temperature=276.734 | | Etotal =-11490.831 grad(E)=26.044 E(BOND)=1428.110 E(ANGL)=1143.279 | | E(DIHE)=2279.559 E(IMPR)=291.965 E(VDW )=599.817 E(ELEC)=-17286.280 | | E(HARM)=0.000 E(CDIH)=11.220 E(NCS )=0.000 E(NOE )=41.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.051 E(kin)=31.206 temperature=2.265 | | Etotal =145.921 grad(E)=0.349 E(BOND)=31.042 E(ANGL)=34.364 | | E(DIHE)=7.156 E(IMPR)=20.027 E(VDW )=28.831 E(ELEC)=95.783 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=4.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7881.624 E(kin)=3813.045 temperature=276.705 | | Etotal =-11694.669 grad(E)=25.752 E(BOND)=1418.337 E(ANGL)=1153.573 | | E(DIHE)=2289.685 E(IMPR)=277.297 E(VDW )=598.552 E(ELEC)=-17491.247 | | E(HARM)=0.000 E(CDIH)=10.499 E(NCS )=0.000 E(NOE )=48.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7893.653 E(kin)=3788.965 temperature=274.958 | | Etotal =-11682.618 grad(E)=25.685 E(BOND)=1406.430 E(ANGL)=1133.992 | | E(DIHE)=2283.687 E(IMPR)=284.613 E(VDW )=590.818 E(ELEC)=-17436.273 | | E(HARM)=0.000 E(CDIH)=11.168 E(NCS )=0.000 E(NOE )=42.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.357 E(kin)=20.601 temperature=1.495 | | Etotal =21.415 grad(E)=0.175 E(BOND)=26.135 E(ANGL)=18.137 | | E(DIHE)=7.381 E(IMPR)=14.387 E(VDW )=13.404 E(ELEC)=21.449 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=4.445 | | 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)=-7731.458 E(kin)=3807.319 temperature=276.290 | | Etotal =-11538.777 grad(E)=25.954 E(BOND)=1422.690 E(ANGL)=1140.957 | | E(DIHE)=2280.591 E(IMPR)=290.127 E(VDW )=597.568 E(ELEC)=-17323.778 | | E(HARM)=0.000 E(CDIH)=11.207 E(NCS )=0.000 E(NOE )=41.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.470 E(kin)=30.801 temperature=2.235 | | Etotal =151.595 grad(E)=0.351 E(BOND)=31.330 E(ANGL)=31.370 | | E(DIHE)=7.431 E(IMPR)=19.044 E(VDW )=26.144 E(ELEC)=105.897 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=4.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : 0.05042 0.04743 0.00911 ang. mom. [amu A/ps] :-129768.95393 123762.77177 148497.02278 kin. ener. [Kcal/mol] : 1.34650 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-8194.985 E(kin)=3401.564 temperature=246.845 | | Etotal =-11596.548 grad(E)=26.207 E(BOND)=1394.533 E(ANGL)=1194.227 | | E(DIHE)=2289.685 E(IMPR)=358.568 E(VDW )=598.552 E(ELEC)=-17491.247 | | E(HARM)=0.000 E(CDIH)=10.499 E(NCS )=0.000 E(NOE )=48.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8553.963 E(kin)=3443.887 temperature=249.916 | | Etotal =-11997.850 grad(E)=25.783 E(BOND)=1397.213 E(ANGL)=1012.191 | | E(DIHE)=2284.169 E(IMPR)=273.638 E(VDW )=673.202 E(ELEC)=-17691.306 | | E(HARM)=0.000 E(CDIH)=12.146 E(NCS )=0.000 E(NOE )=40.897 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8396.912 E(kin)=3490.556 temperature=253.303 | | Etotal =-11887.468 grad(E)=25.509 E(BOND)=1370.187 E(ANGL)=1064.286 | | E(DIHE)=2281.987 E(IMPR)=281.912 E(VDW )=607.441 E(ELEC)=-17547.823 | | E(HARM)=0.000 E(CDIH)=11.332 E(NCS )=0.000 E(NOE )=43.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.537 E(kin)=29.831 temperature=2.165 | | Etotal =112.693 grad(E)=0.370 E(BOND)=27.234 E(ANGL)=43.434 | | E(DIHE)=7.100 E(IMPR)=14.610 E(VDW )=34.022 E(ELEC)=77.224 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=3.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8638.991 E(kin)=3431.348 temperature=249.006 | | Etotal =-12070.339 grad(E)=25.136 E(BOND)=1346.473 E(ANGL)=1056.090 | | E(DIHE)=2269.151 E(IMPR)=262.788 E(VDW )=664.797 E(ELEC)=-17716.702 | | E(HARM)=0.000 E(CDIH)=11.465 E(NCS )=0.000 E(NOE )=35.599 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8610.200 E(kin)=3454.554 temperature=250.690 | | Etotal =-12064.755 grad(E)=25.116 E(BOND)=1349.319 E(ANGL)=1039.346 | | E(DIHE)=2271.184 E(IMPR)=266.536 E(VDW )=689.756 E(ELEC)=-17730.990 | | E(HARM)=0.000 E(CDIH)=9.325 E(NCS )=0.000 E(NOE )=40.771 | | 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)=18.625 E(kin)=22.784 temperature=1.653 | | Etotal =25.063 grad(E)=0.227 E(BOND)=23.198 E(ANGL)=22.561 | | E(DIHE)=4.769 E(IMPR)=9.575 E(VDW )=20.803 E(ELEC)=28.211 | | E(HARM)=0.000 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=2.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8503.556 E(kin)=3472.555 temperature=251.996 | | Etotal =-11976.111 grad(E)=25.313 E(BOND)=1359.753 E(ANGL)=1051.816 | | E(DIHE)=2276.585 E(IMPR)=274.224 E(VDW )=648.598 E(ELEC)=-17639.407 | | E(HARM)=0.000 E(CDIH)=10.328 E(NCS )=0.000 E(NOE )=41.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.715 E(kin)=32.071 temperature=2.327 | | Etotal =120.505 grad(E)=0.364 E(BOND)=27.364 E(ANGL)=36.787 | | E(DIHE)=8.109 E(IMPR)=14.549 E(VDW )=49.891 E(ELEC)=108.477 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=3.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8677.070 E(kin)=3485.035 temperature=252.902 | | Etotal =-12162.105 grad(E)=24.663 E(BOND)=1336.902 E(ANGL)=1014.370 | | E(DIHE)=2283.250 E(IMPR)=253.085 E(VDW )=788.517 E(ELEC)=-17892.102 | | E(HARM)=0.000 E(CDIH)=11.994 E(NCS )=0.000 E(NOE )=41.878 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8642.176 E(kin)=3450.156 temperature=250.371 | | Etotal =-12092.332 grad(E)=25.049 E(BOND)=1340.940 E(ANGL)=1040.648 | | E(DIHE)=2279.022 E(IMPR)=272.982 E(VDW )=718.807 E(ELEC)=-17796.189 | | E(HARM)=0.000 E(CDIH)=10.992 E(NCS )=0.000 E(NOE )=40.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.393 E(kin)=23.522 temperature=1.707 | | Etotal =36.021 grad(E)=0.266 E(BOND)=16.739 E(ANGL)=19.360 | | E(DIHE)=10.222 E(IMPR)=9.738 E(VDW )=27.243 E(ELEC)=49.864 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=5.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8549.763 E(kin)=3465.089 temperature=251.455 | | Etotal =-12014.852 grad(E)=25.225 E(BOND)=1353.482 E(ANGL)=1048.093 | | E(DIHE)=2277.398 E(IMPR)=273.810 E(VDW )=672.001 E(ELEC)=-17691.668 | | E(HARM)=0.000 E(CDIH)=10.550 E(NCS )=0.000 E(NOE )=41.482 | | 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 150 steps ----------------------- | E(kin)+E(total)=130.112 E(kin)=31.330 temperature=2.274 | | Etotal =114.521 grad(E)=0.357 E(BOND)=25.908 E(ANGL)=32.478 | | E(DIHE)=8.944 E(IMPR)=13.156 E(VDW )=54.792 E(ELEC)=118.895 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=4.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8721.157 E(kin)=3460.058 temperature=251.090 | | Etotal =-12181.215 grad(E)=25.040 E(BOND)=1342.949 E(ANGL)=1037.328 | | E(DIHE)=2262.210 E(IMPR)=275.532 E(VDW )=753.207 E(ELEC)=-17899.012 | | E(HARM)=0.000 E(CDIH)=8.953 E(NCS )=0.000 E(NOE )=37.618 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8670.542 E(kin)=3450.882 temperature=250.424 | | Etotal =-12121.424 grad(E)=25.017 E(BOND)=1338.914 E(ANGL)=1046.405 | | E(DIHE)=2281.427 E(IMPR)=269.602 E(VDW )=797.465 E(ELEC)=-17907.588 | | E(HARM)=0.000 E(CDIH)=10.901 E(NCS )=0.000 E(NOE )=41.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.470 E(kin)=26.091 temperature=1.893 | | Etotal =37.359 grad(E)=0.183 E(BOND)=21.085 E(ANGL)=26.116 | | E(DIHE)=6.300 E(IMPR)=11.329 E(VDW )=29.560 E(ELEC)=15.601 | | E(HARM)=0.000 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=4.015 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8579.958 E(kin)=3461.537 temperature=251.197 | | Etotal =-12041.495 grad(E)=25.173 E(BOND)=1349.840 E(ANGL)=1047.671 | | E(DIHE)=2278.405 E(IMPR)=272.758 E(VDW )=703.367 E(ELEC)=-17745.648 | | E(HARM)=0.000 E(CDIH)=10.637 E(NCS )=0.000 E(NOE )=41.474 | | 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 200 steps ----------------------- | E(kin)+E(total)=124.689 E(kin)=30.728 temperature=2.230 | | Etotal =110.972 grad(E)=0.335 E(BOND)=25.581 E(ANGL)=31.019 | | E(DIHE)=8.542 E(IMPR)=12.853 E(VDW )=73.631 E(ELEC)=139.300 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=4.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : -0.00825 -0.01115 0.02492 ang. mom. [amu A/ps] : -3262.72148 -6281.47304 -33234.38252 kin. ener. [Kcal/mol] : 0.22470 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-8962.058 E(kin)=3128.797 temperature=227.051 | | Etotal =-12090.856 grad(E)=25.722 E(BOND)=1319.951 E(ANGL)=1073.955 | | E(DIHE)=2262.210 E(IMPR)=352.262 E(VDW )=753.207 E(ELEC)=-17899.012 | | E(HARM)=0.000 E(CDIH)=8.953 E(NCS )=0.000 E(NOE )=37.618 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9368.420 E(kin)=3115.848 temperature=226.111 | | Etotal =-12484.268 grad(E)=24.504 E(BOND)=1286.462 E(ANGL)=955.939 | | E(DIHE)=2274.293 E(IMPR)=269.681 E(VDW )=759.699 E(ELEC)=-18083.092 | | E(HARM)=0.000 E(CDIH)=6.689 E(NCS )=0.000 E(NOE )=46.060 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9229.168 E(kin)=3149.379 temperature=228.544 | | Etotal =-12378.547 grad(E)=24.733 E(BOND)=1281.401 E(ANGL)=989.067 | | E(DIHE)=2271.607 E(IMPR)=270.990 E(VDW )=739.390 E(ELEC)=-17981.518 | | E(HARM)=0.000 E(CDIH)=9.730 E(NCS )=0.000 E(NOE )=40.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.857 E(kin)=35.235 temperature=2.557 | | Etotal =103.259 grad(E)=0.268 E(BOND)=20.148 E(ANGL)=24.813 | | E(DIHE)=8.900 E(IMPR)=21.198 E(VDW )=23.360 E(ELEC)=59.962 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=2.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9454.254 E(kin)=3089.420 temperature=224.193 | | Etotal =-12543.674 grad(E)=24.174 E(BOND)=1292.617 E(ANGL)=957.632 | | E(DIHE)=2269.845 E(IMPR)=265.166 E(VDW )=803.985 E(ELEC)=-18175.043 | | E(HARM)=0.000 E(CDIH)=12.622 E(NCS )=0.000 E(NOE )=29.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9440.334 E(kin)=3110.044 temperature=225.690 | | Etotal =-12550.378 grad(E)=24.295 E(BOND)=1264.824 E(ANGL)=963.868 | | E(DIHE)=2273.480 E(IMPR)=263.076 E(VDW )=774.881 E(ELEC)=-18138.001 | | E(HARM)=0.000 E(CDIH)=10.438 E(NCS )=0.000 E(NOE )=37.055 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.519 E(kin)=25.369 temperature=1.841 | | Etotal =29.019 grad(E)=0.162 E(BOND)=20.788 E(ANGL)=13.769 | | E(DIHE)=3.901 E(IMPR)=8.051 E(VDW )=24.855 E(ELEC)=35.751 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=2.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9334.751 E(kin)=3129.711 temperature=227.117 | | Etotal =-12464.463 grad(E)=24.514 E(BOND)=1273.113 E(ANGL)=976.468 | | E(DIHE)=2272.544 E(IMPR)=267.033 E(VDW )=757.136 E(ELEC)=-18059.759 | | E(HARM)=0.000 E(CDIH)=10.084 E(NCS )=0.000 E(NOE )=38.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.214 E(kin)=36.460 temperature=2.646 | | Etotal =114.603 grad(E)=0.312 E(BOND)=22.085 E(ANGL)=23.693 | | E(DIHE)=6.935 E(IMPR)=16.515 E(VDW )=29.944 E(ELEC)=92.512 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=3.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9506.303 E(kin)=3111.501 temperature=225.795 | | Etotal =-12617.805 grad(E)=24.594 E(BOND)=1282.032 E(ANGL)=942.167 | | E(DIHE)=2265.997 E(IMPR)=263.371 E(VDW )=781.052 E(ELEC)=-18197.515 | | E(HARM)=0.000 E(CDIH)=11.474 E(NCS )=0.000 E(NOE )=33.618 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9482.279 E(kin)=3108.645 temperature=225.588 | | Etotal =-12590.924 grad(E)=24.216 E(BOND)=1263.069 E(ANGL)=961.189 | | E(DIHE)=2268.709 E(IMPR)=257.980 E(VDW )=807.633 E(ELEC)=-18197.456 | | E(HARM)=0.000 E(CDIH)=9.977 E(NCS )=0.000 E(NOE )=37.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.679 E(kin)=28.278 temperature=2.052 | | Etotal =28.399 grad(E)=0.192 E(BOND)=19.833 E(ANGL)=18.236 | | E(DIHE)=3.818 E(IMPR)=7.367 E(VDW )=19.350 E(ELEC)=22.268 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=5.399 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9383.927 E(kin)=3122.689 temperature=226.607 | | Etotal =-12506.616 grad(E)=24.415 E(BOND)=1269.765 E(ANGL)=971.375 | | E(DIHE)=2271.265 E(IMPR)=264.015 E(VDW )=773.968 E(ELEC)=-18105.658 | | E(HARM)=0.000 E(CDIH)=10.048 E(NCS )=0.000 E(NOE )=38.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.185 E(kin)=35.375 temperature=2.567 | | Etotal =112.154 grad(E)=0.311 E(BOND)=21.879 E(ANGL)=23.173 | | E(DIHE)=6.339 E(IMPR)=14.770 E(VDW )=35.906 E(ELEC)=100.421 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=4.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9539.611 E(kin)=3105.560 temperature=225.364 | | Etotal =-12645.171 grad(E)=24.181 E(BOND)=1264.165 E(ANGL)=961.415 | | E(DIHE)=2267.339 E(IMPR)=287.390 E(VDW )=798.542 E(ELEC)=-18272.146 | | E(HARM)=0.000 E(CDIH)=12.640 E(NCS )=0.000 E(NOE )=35.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9540.463 E(kin)=3103.877 temperature=225.242 | | Etotal =-12644.340 grad(E)=24.088 E(BOND)=1260.298 E(ANGL)=946.359 | | E(DIHE)=2265.281 E(IMPR)=255.951 E(VDW )=803.420 E(ELEC)=-18225.905 | | E(HARM)=0.000 E(CDIH)=10.718 E(NCS )=0.000 E(NOE )=39.539 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.703 E(kin)=20.650 temperature=1.499 | | Etotal =18.926 grad(E)=0.177 E(BOND)=22.726 E(ANGL)=12.620 | | E(DIHE)=4.217 E(IMPR)=15.966 E(VDW )=20.026 E(ELEC)=37.793 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=4.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9423.061 E(kin)=3117.986 temperature=226.266 | | Etotal =-12541.047 grad(E)=24.333 E(BOND)=1267.398 E(ANGL)=965.121 | | E(DIHE)=2269.769 E(IMPR)=261.999 E(VDW )=781.331 E(ELEC)=-18135.720 | | E(HARM)=0.000 E(CDIH)=10.216 E(NCS )=0.000 E(NOE )=38.839 | | 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)=134.601 E(kin)=33.339 temperature=2.419 | | Etotal =114.367 grad(E)=0.317 E(BOND)=22.471 E(ANGL)=23.662 | | E(DIHE)=6.427 E(IMPR)=15.477 E(VDW )=35.069 E(ELEC)=103.109 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=4.371 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : -0.00426 -0.01370 -0.01631 ang. mom. [amu A/ps] : 107554.69677 558.05213 -95348.79744 kin. ener. [Kcal/mol] : 0.13027 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-9858.949 E(kin)=2753.258 temperature=199.798 | | Etotal =-12612.207 grad(E)=24.346 E(BOND)=1243.781 E(ANGL)=995.782 | | E(DIHE)=2267.339 E(IMPR)=306.372 E(VDW )=798.542 E(ELEC)=-18272.146 | | E(HARM)=0.000 E(CDIH)=12.640 E(NCS )=0.000 E(NOE )=35.483 | | 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 594178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10223.108 E(kin)=2752.310 temperature=199.730 | | Etotal =-12975.418 grad(E)=23.222 E(BOND)=1203.229 E(ANGL)=886.504 | | E(DIHE)=2270.190 E(IMPR)=251.776 E(VDW )=797.388 E(ELEC)=-18432.713 | | E(HARM)=0.000 E(CDIH)=8.971 E(NCS )=0.000 E(NOE )=39.236 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10095.310 E(kin)=2800.111 temperature=203.199 | | Etotal =-12895.421 grad(E)=23.210 E(BOND)=1198.486 E(ANGL)=895.586 | | E(DIHE)=2272.912 E(IMPR)=257.813 E(VDW )=801.030 E(ELEC)=-18367.421 | | E(HARM)=0.000 E(CDIH)=8.762 E(NCS )=0.000 E(NOE )=37.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.419 E(kin)=33.813 temperature=2.454 | | Etotal =93.725 grad(E)=0.306 E(BOND)=30.082 E(ANGL)=26.902 | | E(DIHE)=3.416 E(IMPR)=13.169 E(VDW )=15.891 E(ELEC)=38.182 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=4.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10281.111 E(kin)=2784.846 temperature=202.091 | | Etotal =-13065.957 grad(E)=22.738 E(BOND)=1195.963 E(ANGL)=851.605 | | E(DIHE)=2278.214 E(IMPR)=231.527 E(VDW )=857.587 E(ELEC)=-18530.625 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=42.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10239.504 E(kin)=2763.452 temperature=200.538 | | Etotal =-13002.956 grad(E)=22.900 E(BOND)=1179.156 E(ANGL)=876.643 | | E(DIHE)=2270.898 E(IMPR)=243.916 E(VDW )=859.548 E(ELEC)=-18484.030 | | E(HARM)=0.000 E(CDIH)=9.526 E(NCS )=0.000 E(NOE )=41.387 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.627 E(kin)=17.815 temperature=1.293 | | Etotal =27.909 grad(E)=0.184 E(BOND)=23.979 E(ANGL)=14.211 | | E(DIHE)=4.229 E(IMPR)=8.331 E(VDW )=37.207 E(ELEC)=59.079 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=3.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10167.407 E(kin)=2781.781 temperature=201.868 | | Etotal =-12949.188 grad(E)=23.055 E(BOND)=1188.821 E(ANGL)=886.114 | | E(DIHE)=2271.905 E(IMPR)=250.865 E(VDW )=830.289 E(ELEC)=-18425.726 | | E(HARM)=0.000 E(CDIH)=9.144 E(NCS )=0.000 E(NOE )=39.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.481 E(kin)=32.655 temperature=2.370 | | Etotal =87.593 grad(E)=0.296 E(BOND)=28.868 E(ANGL)=23.506 | | E(DIHE)=3.974 E(IMPR)=13.027 E(VDW )=40.921 E(ELEC)=76.639 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=4.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10348.989 E(kin)=2726.096 temperature=197.827 | | Etotal =-13075.085 grad(E)=23.114 E(BOND)=1213.600 E(ANGL)=866.626 | | E(DIHE)=2282.815 E(IMPR)=236.951 E(VDW )=901.255 E(ELEC)=-18621.934 | | E(HARM)=0.000 E(CDIH)=9.237 E(NCS )=0.000 E(NOE )=36.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10332.750 E(kin)=2763.805 temperature=200.564 | | Etotal =-13096.555 grad(E)=22.721 E(BOND)=1172.133 E(ANGL)=859.782 | | E(DIHE)=2274.549 E(IMPR)=241.059 E(VDW )=879.025 E(ELEC)=-18570.448 | | E(HARM)=0.000 E(CDIH)=8.602 E(NCS )=0.000 E(NOE )=38.743 | | 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)=14.886 E(kin)=20.274 temperature=1.471 | | Etotal =18.215 grad(E)=0.213 E(BOND)=21.932 E(ANGL)=15.702 | | E(DIHE)=6.850 E(IMPR)=8.611 E(VDW )=11.589 E(ELEC)=29.823 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=1.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10222.521 E(kin)=2775.789 temperature=201.434 | | Etotal =-12998.311 grad(E)=22.944 E(BOND)=1183.258 E(ANGL)=877.337 | | E(DIHE)=2272.787 E(IMPR)=247.596 E(VDW )=846.534 E(ELEC)=-18473.966 | | E(HARM)=0.000 E(CDIH)=8.963 E(NCS )=0.000 E(NOE )=39.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.298 E(kin)=30.327 temperature=2.201 | | Etotal =100.258 grad(E)=0.314 E(BOND)=27.889 E(ANGL)=24.589 | | E(DIHE)=5.265 E(IMPR)=12.618 E(VDW )=41.096 E(ELEC)=94.162 | | E(HARM)=0.000 E(CDIH)=2.251 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 596403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10317.221 E(kin)=2751.188 temperature=199.648 | | Etotal =-13068.409 grad(E)=22.999 E(BOND)=1202.385 E(ANGL)=882.721 | | E(DIHE)=2257.326 E(IMPR)=253.116 E(VDW )=921.810 E(ELEC)=-18636.095 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=44.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10334.254 E(kin)=2752.437 temperature=199.739 | | Etotal =-13086.691 grad(E)=22.729 E(BOND)=1174.722 E(ANGL)=865.022 | | E(DIHE)=2273.633 E(IMPR)=243.313 E(VDW )=896.884 E(ELEC)=-18585.923 | | E(HARM)=0.000 E(CDIH)=7.831 E(NCS )=0.000 E(NOE )=37.827 | | 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)=9.170 E(kin)=17.264 temperature=1.253 | | Etotal =19.037 grad(E)=0.214 E(BOND)=22.510 E(ANGL)=19.659 | | E(DIHE)=8.760 E(IMPR)=9.027 E(VDW )=15.893 E(ELEC)=26.158 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=6.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10250.454 E(kin)=2769.951 temperature=201.010 | | Etotal =-13020.406 grad(E)=22.890 E(BOND)=1181.124 E(ANGL)=874.258 | | E(DIHE)=2272.998 E(IMPR)=246.525 E(VDW )=859.122 E(ELEC)=-18501.956 | | E(HARM)=0.000 E(CDIH)=8.680 E(NCS )=0.000 E(NOE )=38.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.392 E(kin)=29.437 temperature=2.136 | | Etotal =95.362 grad(E)=0.306 E(BOND)=26.902 E(ANGL)=24.053 | | E(DIHE)=6.333 E(IMPR)=11.968 E(VDW )=42.487 E(ELEC)=95.766 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=4.310 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : 0.01959 -0.00203 0.01104 ang. mom. [amu A/ps] : -22959.22378 89336.24160 -76636.11410 kin. ener. [Kcal/mol] : 0.14086 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-10647.291 E(kin)=2397.703 temperature=173.997 | | Etotal =-13044.994 grad(E)=23.061 E(BOND)=1184.063 E(ANGL)=917.384 | | E(DIHE)=2257.326 E(IMPR)=260.190 E(VDW )=921.810 E(ELEC)=-18636.095 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=44.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11026.788 E(kin)=2447.563 temperature=177.615 | | Etotal =-13474.350 grad(E)=21.625 E(BOND)=1109.948 E(ANGL)=805.750 | | E(DIHE)=2266.206 E(IMPR)=224.768 E(VDW )=921.464 E(ELEC)=-18842.259 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=31.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10878.454 E(kin)=2458.341 temperature=178.397 | | Etotal =-13336.795 grad(E)=21.956 E(BOND)=1114.848 E(ANGL)=817.376 | | E(DIHE)=2269.464 E(IMPR)=232.003 E(VDW )=902.551 E(ELEC)=-18715.862 | | E(HARM)=0.000 E(CDIH)=7.425 E(NCS )=0.000 E(NOE )=35.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.553 E(kin)=29.108 temperature=2.112 | | Etotal =106.508 grad(E)=0.296 E(BOND)=27.431 E(ANGL)=27.314 | | E(DIHE)=5.447 E(IMPR)=8.601 E(VDW )=20.749 E(ELEC)=63.903 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=3.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11144.408 E(kin)=2416.451 temperature=175.357 | | Etotal =-13560.859 grad(E)=21.515 E(BOND)=1125.506 E(ANGL)=792.609 | | E(DIHE)=2262.791 E(IMPR)=214.480 E(VDW )=920.471 E(ELEC)=-18920.927 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=39.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11089.881 E(kin)=2425.784 temperature=176.034 | | Etotal =-13515.665 grad(E)=21.443 E(BOND)=1097.515 E(ANGL)=780.070 | | E(DIHE)=2267.064 E(IMPR)=224.213 E(VDW )=946.531 E(ELEC)=-18878.193 | | E(HARM)=0.000 E(CDIH)=7.896 E(NCS )=0.000 E(NOE )=39.238 | | 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)=22.214 E(kin)=26.017 temperature=1.888 | | Etotal =31.744 grad(E)=0.191 E(BOND)=27.592 E(ANGL)=13.974 | | E(DIHE)=6.542 E(IMPR)=9.913 E(VDW )=23.583 E(ELEC)=30.877 | | E(HARM)=0.000 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=2.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10984.167 E(kin)=2442.062 temperature=177.216 | | Etotal =-13426.230 grad(E)=21.699 E(BOND)=1106.181 E(ANGL)=798.723 | | E(DIHE)=2268.264 E(IMPR)=228.108 E(VDW )=924.541 E(ELEC)=-18797.027 | | E(HARM)=0.000 E(CDIH)=7.661 E(NCS )=0.000 E(NOE )=37.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.148 E(kin)=32.048 temperature=2.326 | | Etotal =119.056 grad(E)=0.357 E(BOND)=28.844 E(ANGL)=28.611 | | E(DIHE)=6.138 E(IMPR)=10.064 E(VDW )=31.256 E(ELEC)=95.427 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=3.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11154.734 E(kin)=2416.088 temperature=175.331 | | Etotal =-13570.821 grad(E)=21.221 E(BOND)=1116.807 E(ANGL)=778.992 | | E(DIHE)=2265.400 E(IMPR)=232.491 E(VDW )=955.528 E(ELEC)=-18962.618 | | E(HARM)=0.000 E(CDIH)=8.337 E(NCS )=0.000 E(NOE )=34.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11155.408 E(kin)=2412.593 temperature=175.077 | | Etotal =-13568.002 grad(E)=21.264 E(BOND)=1090.320 E(ANGL)=785.784 | | E(DIHE)=2268.854 E(IMPR)=214.776 E(VDW )=969.323 E(ELEC)=-18940.943 | | E(HARM)=0.000 E(CDIH)=7.585 E(NCS )=0.000 E(NOE )=36.299 | | 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)=7.937 E(kin)=20.923 temperature=1.518 | | Etotal =20.870 grad(E)=0.192 E(BOND)=27.821 E(ANGL)=13.824 | | E(DIHE)=4.340 E(IMPR)=6.706 E(VDW )=17.896 E(ELEC)=26.014 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=1.904 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11041.248 E(kin)=2432.239 temperature=176.503 | | Etotal =-13473.487 grad(E)=21.554 E(BOND)=1100.894 E(ANGL)=794.410 | | E(DIHE)=2268.461 E(IMPR)=223.664 E(VDW )=939.468 E(ELEC)=-18844.999 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=36.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.120 E(kin)=31.994 temperature=2.322 | | Etotal =118.580 grad(E)=0.374 E(BOND)=29.472 E(ANGL)=25.429 | | E(DIHE)=5.610 E(IMPR)=11.046 E(VDW )=34.694 E(ELEC)=104.399 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=3.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11118.175 E(kin)=2402.686 temperature=174.358 | | Etotal =-13520.861 grad(E)=21.131 E(BOND)=1112.929 E(ANGL)=798.489 | | E(DIHE)=2259.152 E(IMPR)=239.153 E(VDW )=894.796 E(ELEC)=-18871.932 | | E(HARM)=0.000 E(CDIH)=8.201 E(NCS )=0.000 E(NOE )=38.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11153.098 E(kin)=2406.391 temperature=174.627 | | Etotal =-13559.488 grad(E)=21.274 E(BOND)=1097.163 E(ANGL)=785.328 | | E(DIHE)=2268.060 E(IMPR)=228.103 E(VDW )=939.260 E(ELEC)=-18926.388 | | E(HARM)=0.000 E(CDIH)=8.190 E(NCS )=0.000 E(NOE )=40.796 | | 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)=17.382 E(kin)=23.655 temperature=1.717 | | Etotal =30.764 grad(E)=0.223 E(BOND)=29.200 E(ANGL)=14.533 | | E(DIHE)=4.616 E(IMPR)=9.891 E(VDW )=27.404 E(ELEC)=41.542 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=4.633 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11069.210 E(kin)=2425.777 temperature=176.034 | | Etotal =-13494.987 grad(E)=21.484 E(BOND)=1099.962 E(ANGL)=792.139 | | E(DIHE)=2268.361 E(IMPR)=224.774 E(VDW )=939.416 E(ELEC)=-18865.347 | | E(HARM)=0.000 E(CDIH)=7.774 E(NCS )=0.000 E(NOE )=37.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.341 E(kin)=32.139 temperature=2.332 | | Etotal =110.315 grad(E)=0.363 E(BOND)=29.448 E(ANGL)=23.521 | | E(DIHE)=5.382 E(IMPR)=10.939 E(VDW )=33.023 E(ELEC)=99.236 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=4.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : 0.00305 0.00524 0.00191 ang. mom. [amu A/ps] : 199094.45710 -13945.96211 30453.60926 kin. ener. [Kcal/mol] : 0.01118 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-11441.120 E(kin)=2051.562 temperature=148.878 | | Etotal =-13492.682 grad(E)=21.265 E(BOND)=1102.934 E(ANGL)=831.802 | | E(DIHE)=2259.152 E(IMPR)=244.014 E(VDW )=894.796 E(ELEC)=-18871.932 | | E(HARM)=0.000 E(CDIH)=8.201 E(NCS )=0.000 E(NOE )=38.350 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11812.877 E(kin)=2084.058 temperature=151.236 | | Etotal =-13896.936 grad(E)=19.951 E(BOND)=1040.479 E(ANGL)=710.254 | | E(DIHE)=2271.653 E(IMPR)=211.824 E(VDW )=964.753 E(ELEC)=-19135.211 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=33.123 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11657.693 E(kin)=2113.030 temperature=153.338 | | Etotal =-13770.722 grad(E)=20.091 E(BOND)=1037.592 E(ANGL)=741.191 | | E(DIHE)=2268.352 E(IMPR)=218.745 E(VDW )=930.696 E(ELEC)=-19010.583 | | E(HARM)=0.000 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=36.016 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.016 E(kin)=21.981 temperature=1.595 | | Etotal =105.471 grad(E)=0.336 E(BOND)=24.571 E(ANGL)=33.710 | | E(DIHE)=4.857 E(IMPR)=11.099 E(VDW )=29.601 E(ELEC)=85.918 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=4.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11934.000 E(kin)=2044.472 temperature=148.363 | | Etotal =-13978.472 grad(E)=19.489 E(BOND)=1028.355 E(ANGL)=721.339 | | E(DIHE)=2259.890 E(IMPR)=195.228 E(VDW )=964.751 E(ELEC)=-19197.558 | | E(HARM)=0.000 E(CDIH)=10.488 E(NCS )=0.000 E(NOE )=39.034 | | 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)=-11885.364 E(kin)=2080.569 temperature=150.983 | | Etotal =-13965.934 grad(E)=19.569 E(BOND)=1015.510 E(ANGL)=710.576 | | E(DIHE)=2270.747 E(IMPR)=202.374 E(VDW )=991.089 E(ELEC)=-19198.635 | | E(HARM)=0.000 E(CDIH)=7.329 E(NCS )=0.000 E(NOE )=35.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.918 E(kin)=18.525 temperature=1.344 | | Etotal =31.652 grad(E)=0.242 E(BOND)=17.480 E(ANGL)=14.927 | | E(DIHE)=4.828 E(IMPR)=5.458 E(VDW )=19.713 E(ELEC)=31.550 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=3.265 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11771.529 E(kin)=2096.799 temperature=152.161 | | Etotal =-13868.328 grad(E)=19.830 E(BOND)=1026.551 E(ANGL)=725.884 | | E(DIHE)=2269.550 E(IMPR)=210.559 E(VDW )=960.893 E(ELEC)=-19104.609 | | E(HARM)=0.000 E(CDIH)=7.298 E(NCS )=0.000 E(NOE )=35.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.528 E(kin)=26.011 temperature=1.888 | | Etotal =124.859 grad(E)=0.392 E(BOND)=24.011 E(ANGL)=30.231 | | E(DIHE)=4.988 E(IMPR)=11.979 E(VDW )=39.297 E(ELEC)=114.147 | | E(HARM)=0.000 E(CDIH)=1.963 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 | ------------------------------------------------------------------------------- NBONDS: found 602594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11900.346 E(kin)=2073.564 temperature=150.474 | | Etotal =-13973.911 grad(E)=19.330 E(BOND)=1010.799 E(ANGL)=695.809 | | E(DIHE)=2279.665 E(IMPR)=202.665 E(VDW )=1008.593 E(ELEC)=-19206.080 | | E(HARM)=0.000 E(CDIH)=6.682 E(NCS )=0.000 E(NOE )=27.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11906.039 E(kin)=2063.358 temperature=149.734 | | Etotal =-13969.396 grad(E)=19.520 E(BOND)=1006.619 E(ANGL)=700.942 | | E(DIHE)=2269.343 E(IMPR)=199.127 E(VDW )=988.295 E(ELEC)=-19179.897 | | E(HARM)=0.000 E(CDIH)=7.961 E(NCS )=0.000 E(NOE )=38.213 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.123 E(kin)=15.717 temperature=1.141 | | Etotal =16.994 grad(E)=0.234 E(BOND)=18.860 E(ANGL)=14.125 | | E(DIHE)=5.188 E(IMPR)=4.666 E(VDW )=7.733 E(ELEC)=17.074 | | E(HARM)=0.000 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=4.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11816.365 E(kin)=2085.652 temperature=151.352 | | Etotal =-13902.017 grad(E)=19.727 E(BOND)=1019.907 E(ANGL)=717.570 | | E(DIHE)=2269.481 E(IMPR)=206.749 E(VDW )=970.027 E(ELEC)=-19129.705 | | E(HARM)=0.000 E(CDIH)=7.519 E(NCS )=0.000 E(NOE )=36.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.683 E(kin)=27.963 temperature=2.029 | | Etotal =112.958 grad(E)=0.377 E(BOND)=24.315 E(ANGL)=28.531 | | E(DIHE)=5.056 E(IMPR)=11.487 E(VDW )=34.875 E(ELEC)=100.216 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=4.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11911.538 E(kin)=2080.276 temperature=150.962 | | Etotal =-13991.814 grad(E)=19.462 E(BOND)=1007.024 E(ANGL)=741.786 | | E(DIHE)=2269.726 E(IMPR)=200.901 E(VDW )=1004.261 E(ELEC)=-19260.077 | | E(HARM)=0.000 E(CDIH)=9.289 E(NCS )=0.000 E(NOE )=35.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11894.513 E(kin)=2068.544 temperature=150.110 | | Etotal =-13963.056 grad(E)=19.597 E(BOND)=1012.116 E(ANGL)=707.757 | | E(DIHE)=2271.288 E(IMPR)=203.550 E(VDW )=992.813 E(ELEC)=-19192.073 | | E(HARM)=0.000 E(CDIH)=7.095 E(NCS )=0.000 E(NOE )=34.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.736 E(kin)=16.923 temperature=1.228 | | Etotal =19.117 grad(E)=0.200 E(BOND)=18.777 E(ANGL)=14.862 | | E(DIHE)=3.753 E(IMPR)=4.735 E(VDW )=8.412 E(ELEC)=27.552 | | E(HARM)=0.000 E(CDIH)=1.247 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11835.902 E(kin)=2081.375 temperature=151.041 | | Etotal =-13917.277 grad(E)=19.694 E(BOND)=1017.959 E(ANGL)=715.116 | | E(DIHE)=2269.932 E(IMPR)=205.949 E(VDW )=975.723 E(ELEC)=-19145.297 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=35.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.866 E(kin)=26.700 temperature=1.938 | | Etotal =101.782 grad(E)=0.346 E(BOND)=23.301 E(ANGL)=26.149 | | E(DIHE)=4.828 E(IMPR)=10.319 E(VDW )=32.051 E(ELEC)=91.932 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=4.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : 0.02042 -0.00336 0.01990 ang. mom. [amu A/ps] : -49461.71422 -61072.84378 -10167.95299 kin. ener. [Kcal/mol] : 0.22760 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-12227.872 E(kin)=1728.753 temperature=125.452 | | Etotal =-13956.624 grad(E)=19.666 E(BOND)=1007.024 E(ANGL)=772.882 | | E(DIHE)=2269.726 E(IMPR)=204.995 E(VDW )=1004.261 E(ELEC)=-19260.077 | | E(HARM)=0.000 E(CDIH)=9.289 E(NCS )=0.000 E(NOE )=35.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12600.341 E(kin)=1722.584 temperature=125.004 | | Etotal =-14322.925 grad(E)=18.427 E(BOND)=963.951 E(ANGL)=635.484 | | E(DIHE)=2288.159 E(IMPR)=195.046 E(VDW )=1030.788 E(ELEC)=-19476.908 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=35.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12455.254 E(kin)=1767.701 temperature=128.279 | | Etotal =-14222.955 grad(E)=18.692 E(BOND)=961.469 E(ANGL)=649.168 | | E(DIHE)=2285.205 E(IMPR)=194.545 E(VDW )=998.592 E(ELEC)=-19353.882 | | E(HARM)=0.000 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=34.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.111 E(kin)=25.325 temperature=1.838 | | Etotal =101.608 grad(E)=0.380 E(BOND)=18.082 E(ANGL)=27.329 | | E(DIHE)=7.951 E(IMPR)=6.822 E(VDW )=15.800 E(ELEC)=73.245 | | E(HARM)=0.000 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=2.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12705.174 E(kin)=1715.880 temperature=124.518 | | Etotal =-14421.054 grad(E)=18.143 E(BOND)=947.145 E(ANGL)=632.419 | | E(DIHE)=2266.744 E(IMPR)=186.611 E(VDW )=1046.243 E(ELEC)=-19543.496 | | E(HARM)=0.000 E(CDIH)=8.171 E(NCS )=0.000 E(NOE )=35.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12648.489 E(kin)=1735.275 temperature=125.925 | | Etotal =-14383.764 grad(E)=18.172 E(BOND)=938.048 E(ANGL)=621.428 | | E(DIHE)=2276.828 E(IMPR)=185.326 E(VDW )=1012.102 E(ELEC)=-19462.611 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=38.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.747 E(kin)=11.324 temperature=0.822 | | Etotal =33.466 grad(E)=0.177 E(BOND)=13.951 E(ANGL)=10.974 | | E(DIHE)=5.622 E(IMPR)=7.480 E(VDW )=16.581 E(ELEC)=28.953 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=2.779 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12551.871 E(kin)=1751.488 temperature=127.102 | | Etotal =-14303.359 grad(E)=18.432 E(BOND)=949.759 E(ANGL)=635.298 | | E(DIHE)=2281.016 E(IMPR)=189.936 E(VDW )=1005.347 E(ELEC)=-19408.246 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=36.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.548 E(kin)=25.449 temperature=1.847 | | Etotal =110.395 grad(E)=0.394 E(BOND)=19.949 E(ANGL)=25.020 | | E(DIHE)=8.059 E(IMPR)=8.514 E(VDW )=17.547 E(ELEC)=77.827 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=3.070 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12718.273 E(kin)=1712.339 temperature=124.261 | | Etotal =-14430.612 grad(E)=17.994 E(BOND)=938.528 E(ANGL)=610.794 | | E(DIHE)=2263.261 E(IMPR)=190.062 E(VDW )=1088.554 E(ELEC)=-19567.746 | | E(HARM)=0.000 E(CDIH)=8.132 E(NCS )=0.000 E(NOE )=37.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12714.776 E(kin)=1723.973 temperature=125.105 | | Etotal =-14438.749 grad(E)=17.999 E(BOND)=933.197 E(ANGL)=611.518 | | E(DIHE)=2269.994 E(IMPR)=189.089 E(VDW )=1076.458 E(ELEC)=-19562.100 | | E(HARM)=0.000 E(CDIH)=8.593 E(NCS )=0.000 E(NOE )=34.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.467 E(kin)=8.258 temperature=0.599 | | Etotal =8.713 grad(E)=0.175 E(BOND)=15.516 E(ANGL)=9.398 | | E(DIHE)=4.738 E(IMPR)=8.867 E(VDW )=18.605 E(ELEC)=16.631 | | E(HARM)=0.000 E(CDIH)=1.180 E(NCS )=0.000 E(NOE )=2.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12606.173 E(kin)=1742.316 temperature=126.436 | | Etotal =-14348.489 grad(E)=18.288 E(BOND)=944.238 E(ANGL)=627.371 | | E(DIHE)=2277.342 E(IMPR)=189.654 E(VDW )=1029.051 E(ELEC)=-19459.531 | | E(HARM)=0.000 E(CDIH)=7.562 E(NCS )=0.000 E(NOE )=35.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.738 E(kin)=24.955 temperature=1.811 | | Etotal =110.560 grad(E)=0.394 E(BOND)=20.162 E(ANGL)=23.926 | | E(DIHE)=8.820 E(IMPR)=8.643 E(VDW )=38.005 E(ELEC)=96.904 | | E(HARM)=0.000 E(CDIH)=1.395 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 606945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12714.457 E(kin)=1727.925 temperature=125.392 | | Etotal =-14442.382 grad(E)=18.219 E(BOND)=924.981 E(ANGL)=636.467 | | E(DIHE)=2270.159 E(IMPR)=195.913 E(VDW )=1059.323 E(ELEC)=-19577.240 | | E(HARM)=0.000 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=39.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12696.331 E(kin)=1722.790 temperature=125.019 | | Etotal =-14419.120 grad(E)=18.052 E(BOND)=934.637 E(ANGL)=624.061 | | E(DIHE)=2268.610 E(IMPR)=187.046 E(VDW )=1067.168 E(ELEC)=-19545.207 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=38.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.698 E(kin)=13.022 temperature=0.945 | | Etotal =18.721 grad(E)=0.141 E(BOND)=12.326 E(ANGL)=11.287 | | E(DIHE)=5.067 E(IMPR)=5.734 E(VDW )=11.516 E(ELEC)=17.837 | | E(HARM)=0.000 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=2.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12628.712 E(kin)=1737.435 temperature=126.082 | | Etotal =-14366.147 grad(E)=18.229 E(BOND)=941.838 E(ANGL)=626.544 | | E(DIHE)=2275.159 E(IMPR)=189.002 E(VDW )=1038.580 E(ELEC)=-19480.950 | | E(HARM)=0.000 E(CDIH)=7.227 E(NCS )=0.000 E(NOE )=36.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.989 E(kin)=24.103 temperature=1.749 | | Etotal =100.948 grad(E)=0.363 E(BOND)=18.978 E(ANGL)=21.523 | | E(DIHE)=8.891 E(IMPR)=8.094 E(VDW )=37.267 E(ELEC)=92.189 | | E(HARM)=0.000 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=2.998 | | 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] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : -0.00606 0.00767 -0.00148 ang. mom. [amu A/ps] : 87050.50224 -14361.04440 109750.74553 kin. ener. [Kcal/mol] : 0.02699 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-13010.697 E(kin)=1407.632 temperature=102.149 | | Etotal =-14418.329 grad(E)=18.348 E(BOND)=924.981 E(ANGL)=660.521 | | E(DIHE)=2270.159 E(IMPR)=195.913 E(VDW )=1059.323 E(ELEC)=-19577.240 | | E(HARM)=0.000 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=39.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13380.595 E(kin)=1384.113 temperature=100.442 | | Etotal =-14764.708 grad(E)=16.643 E(BOND)=881.325 E(ANGL)=545.579 | | E(DIHE)=2263.390 E(IMPR)=180.204 E(VDW )=1108.617 E(ELEC)=-19786.072 | | E(HARM)=0.000 E(CDIH)=7.804 E(NCS )=0.000 E(NOE )=34.445 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13245.809 E(kin)=1422.336 temperature=103.216 | | Etotal =-14668.146 grad(E)=16.922 E(BOND)=880.527 E(ANGL)=567.937 | | E(DIHE)=2267.405 E(IMPR)=180.811 E(VDW )=1061.105 E(ELEC)=-19670.923 | | E(HARM)=0.000 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=38.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.017 E(kin)=23.154 temperature=1.680 | | Etotal =91.061 grad(E)=0.368 E(BOND)=20.231 E(ANGL)=25.006 | | E(DIHE)=3.611 E(IMPR)=7.325 E(VDW )=20.237 E(ELEC)=65.203 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=3.068 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13461.912 E(kin)=1384.421 temperature=100.465 | | Etotal =-14846.333 grad(E)=16.168 E(BOND)=884.232 E(ANGL)=554.449 | | E(DIHE)=2260.739 E(IMPR)=161.444 E(VDW )=1138.006 E(ELEC)=-19889.399 | | E(HARM)=0.000 E(CDIH)=7.606 E(NCS )=0.000 E(NOE )=36.590 | | 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)=-13427.185 E(kin)=1387.658 temperature=100.700 | | Etotal =-14814.843 grad(E)=16.381 E(BOND)=863.235 E(ANGL)=540.731 | | E(DIHE)=2268.714 E(IMPR)=172.623 E(VDW )=1149.919 E(ELEC)=-19853.105 | | E(HARM)=0.000 E(CDIH)=8.485 E(NCS )=0.000 E(NOE )=34.555 | | 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)=23.784 E(kin)=10.550 temperature=0.766 | | Etotal =23.938 grad(E)=0.228 E(BOND)=19.493 E(ANGL)=10.861 | | E(DIHE)=4.142 E(IMPR)=6.247 E(VDW )=11.392 E(ELEC)=37.264 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=1.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13336.497 E(kin)=1404.997 temperature=101.958 | | Etotal =-14741.494 grad(E)=16.651 E(BOND)=871.881 E(ANGL)=554.334 | | E(DIHE)=2268.060 E(IMPR)=176.717 E(VDW )=1105.512 E(ELEC)=-19762.014 | | E(HARM)=0.000 E(CDIH)=7.580 E(NCS )=0.000 E(NOE )=36.437 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.118 E(kin)=24.987 temperature=1.813 | | Etotal =99.058 grad(E)=0.408 E(BOND)=21.665 E(ANGL)=23.594 | | E(DIHE)=3.940 E(IMPR)=7.944 E(VDW )=47.346 E(ELEC)=105.440 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=2.972 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13473.178 E(kin)=1373.151 temperature=99.647 | | Etotal =-14846.329 grad(E)=16.372 E(BOND)=866.931 E(ANGL)=527.162 | | E(DIHE)=2271.694 E(IMPR)=183.064 E(VDW )=1165.114 E(ELEC)=-19902.852 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=36.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13468.366 E(kin)=1379.337 temperature=100.096 | | Etotal =-14847.703 grad(E)=16.243 E(BOND)=863.965 E(ANGL)=545.255 | | E(DIHE)=2266.325 E(IMPR)=169.418 E(VDW )=1139.810 E(ELEC)=-19876.246 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=36.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.698 E(kin)=10.286 temperature=0.746 | | Etotal =11.052 grad(E)=0.205 E(BOND)=19.966 E(ANGL)=10.158 | | E(DIHE)=4.826 E(IMPR)=6.119 E(VDW )=17.545 E(ELEC)=23.589 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=1.953 | | 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)=-13380.453 E(kin)=1396.444 temperature=101.337 | | Etotal =-14776.897 grad(E)=16.515 E(BOND)=869.242 E(ANGL)=551.308 | | E(DIHE)=2267.482 E(IMPR)=174.284 E(VDW )=1116.945 E(ELEC)=-19800.092 | | E(HARM)=0.000 E(CDIH)=7.351 E(NCS )=0.000 E(NOE )=36.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.839 E(kin)=24.451 temperature=1.774 | | Etotal =95.337 grad(E)=0.403 E(BOND)=21.441 E(ANGL)=20.587 | | E(DIHE)=4.334 E(IMPR)=8.148 E(VDW )=43.110 E(ELEC)=102.455 | | E(HARM)=0.000 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=2.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13479.242 E(kin)=1394.918 temperature=101.226 | | Etotal =-14874.160 grad(E)=15.892 E(BOND)=867.995 E(ANGL)=538.176 | | E(DIHE)=2260.087 E(IMPR)=178.882 E(VDW )=1151.413 E(ELEC)=-19915.758 | | E(HARM)=0.000 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=38.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13473.593 E(kin)=1379.013 temperature=100.072 | | Etotal =-14852.606 grad(E)=16.196 E(BOND)=861.531 E(ANGL)=542.144 | | E(DIHE)=2270.999 E(IMPR)=173.622 E(VDW )=1141.342 E(ELEC)=-19884.682 | | E(HARM)=0.000 E(CDIH)=8.015 E(NCS )=0.000 E(NOE )=34.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.380 E(kin)=7.795 temperature=0.566 | | Etotal =8.390 grad(E)=0.151 E(BOND)=19.651 E(ANGL)=10.236 | | E(DIHE)=6.937 E(IMPR)=4.142 E(VDW )=12.124 E(ELEC)=23.181 | | E(HARM)=0.000 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=2.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13403.738 E(kin)=1392.086 temperature=101.021 | | Etotal =-14795.824 grad(E)=16.435 E(BOND)=867.314 E(ANGL)=549.017 | | E(DIHE)=2268.361 E(IMPR)=174.118 E(VDW )=1123.044 E(ELEC)=-19821.239 | | E(HARM)=0.000 E(CDIH)=7.517 E(NCS )=0.000 E(NOE )=36.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.933 E(kin)=22.815 temperature=1.656 | | Etotal =88.934 grad(E)=0.383 E(BOND)=21.272 E(ANGL)=18.969 | | E(DIHE)=5.332 E(IMPR)=7.359 E(VDW )=39.271 E(ELEC)=96.689 | | E(HARM)=0.000 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=2.703 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : 0.00772 -0.01607 0.00236 ang. mom. [amu A/ps] : -10231.69400 -2532.79181 -90798.56271 kin. ener. [Kcal/mol] : 0.08934 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-13834.882 E(kin)=1039.278 temperature=75.418 | | Etotal =-14874.160 grad(E)=15.892 E(BOND)=867.995 E(ANGL)=538.176 | | E(DIHE)=2260.087 E(IMPR)=178.882 E(VDW )=1151.413 E(ELEC)=-19915.758 | | E(HARM)=0.000 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=38.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14165.708 E(kin)=1053.789 temperature=76.471 | | Etotal =-15219.496 grad(E)=13.965 E(BOND)=783.040 E(ANGL)=468.352 | | E(DIHE)=2264.094 E(IMPR)=157.137 E(VDW )=1186.856 E(ELEC)=-20115.690 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=30.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14039.234 E(kin)=1073.740 temperature=77.919 | | Etotal =-15112.974 grad(E)=14.502 E(BOND)=796.444 E(ANGL)=484.518 | | E(DIHE)=2265.365 E(IMPR)=158.966 E(VDW )=1142.160 E(ELEC)=-20000.331 | | E(HARM)=0.000 E(CDIH)=7.682 E(NCS )=0.000 E(NOE )=32.223 | | 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 50 steps ----------------------- | E(kin)+E(total)=100.778 E(kin)=21.648 temperature=1.571 | | Etotal =85.245 grad(E)=0.377 E(BOND)=16.020 E(ANGL)=21.160 | | E(DIHE)=2.788 E(IMPR)=3.781 E(VDW )=22.410 E(ELEC)=72.411 | | E(HARM)=0.000 E(CDIH)=0.908 E(NCS )=0.000 E(NOE )=2.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14227.623 E(kin)=1044.259 temperature=75.780 | | Etotal =-15271.882 grad(E)=13.760 E(BOND)=778.401 E(ANGL)=466.344 | | E(DIHE)=2258.715 E(IMPR)=148.798 E(VDW )=1213.602 E(ELEC)=-20184.298 | | E(HARM)=0.000 E(CDIH)=7.664 E(NCS )=0.000 E(NOE )=38.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14203.237 E(kin)=1040.723 temperature=75.523 | | Etotal =-15243.960 grad(E)=13.968 E(BOND)=779.790 E(ANGL)=471.959 | | E(DIHE)=2265.441 E(IMPR)=149.133 E(VDW )=1195.677 E(ELEC)=-20147.899 | | E(HARM)=0.000 E(CDIH)=6.800 E(NCS )=0.000 E(NOE )=35.139 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.564 E(kin)=11.196 temperature=0.812 | | Etotal =19.213 grad(E)=0.156 E(BOND)=14.235 E(ANGL)=9.757 | | E(DIHE)=2.777 E(IMPR)=4.180 E(VDW )=9.419 E(ELEC)=26.897 | | E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=2.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14121.235 E(kin)=1057.231 temperature=76.721 | | Etotal =-15178.467 grad(E)=14.235 E(BOND)=788.117 E(ANGL)=478.238 | | E(DIHE)=2265.403 E(IMPR)=154.049 E(VDW )=1168.918 E(ELEC)=-20074.115 | | E(HARM)=0.000 E(CDIH)=7.241 E(NCS )=0.000 E(NOE )=33.681 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.429 E(kin)=23.865 temperature=1.732 | | Etotal =90.040 grad(E)=0.393 E(BOND)=17.291 E(ANGL)=17.632 | | E(DIHE)=2.783 E(IMPR)=6.329 E(VDW )=31.804 E(ELEC)=91.802 | | E(HARM)=0.000 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=2.562 | | 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 615441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14244.990 E(kin)=1048.789 temperature=76.109 | | Etotal =-15293.780 grad(E)=13.718 E(BOND)=754.668 E(ANGL)=462.174 | | E(DIHE)=2264.424 E(IMPR)=152.999 E(VDW )=1221.844 E(ELEC)=-20189.442 | | E(HARM)=0.000 E(CDIH)=6.479 E(NCS )=0.000 E(NOE )=33.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14245.113 E(kin)=1036.005 temperature=75.181 | | Etotal =-15281.119 grad(E)=13.834 E(BOND)=778.496 E(ANGL)=456.307 | | E(DIHE)=2269.166 E(IMPR)=151.158 E(VDW )=1233.528 E(ELEC)=-20209.174 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=32.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.484 E(kin)=10.554 temperature=0.766 | | Etotal =9.205 grad(E)=0.108 E(BOND)=14.679 E(ANGL)=7.430 | | E(DIHE)=4.816 E(IMPR)=2.457 E(VDW )=12.892 E(ELEC)=18.667 | | E(HARM)=0.000 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=2.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14162.528 E(kin)=1050.156 temperature=76.208 | | Etotal =-15212.684 grad(E)=14.102 E(BOND)=784.910 E(ANGL)=470.928 | | E(DIHE)=2266.657 E(IMPR)=153.086 E(VDW )=1190.455 E(ELEC)=-20119.135 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=33.412 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.786 E(kin)=22.736 temperature=1.650 | | Etotal =88.174 grad(E)=0.378 E(BOND)=17.080 E(ANGL)=18.236 | | E(DIHE)=4.005 E(IMPR)=5.529 E(VDW )=40.711 E(ELEC)=98.935 | | E(HARM)=0.000 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=2.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14209.669 E(kin)=1024.801 temperature=74.368 | | Etotal =-15234.470 grad(E)=14.011 E(BOND)=764.907 E(ANGL)=479.684 | | E(DIHE)=2265.819 E(IMPR)=145.955 E(VDW )=1177.390 E(ELEC)=-20107.058 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=32.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14235.490 E(kin)=1028.692 temperature=74.650 | | Etotal =-15264.183 grad(E)=13.878 E(BOND)=777.131 E(ANGL)=468.581 | | E(DIHE)=2264.102 E(IMPR)=153.457 E(VDW )=1198.510 E(ELEC)=-20165.278 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=33.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.599 E(kin)=7.186 temperature=0.521 | | Etotal =16.288 grad(E)=0.085 E(BOND)=11.734 E(ANGL)=10.539 | | E(DIHE)=3.089 E(IMPR)=3.507 E(VDW )=18.970 E(ELEC)=27.758 | | E(HARM)=0.000 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=1.985 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14180.769 E(kin)=1044.790 temperature=75.818 | | Etotal =-15225.559 grad(E)=14.046 E(BOND)=782.965 E(ANGL)=470.341 | | E(DIHE)=2266.018 E(IMPR)=153.179 E(VDW )=1192.468 E(ELEC)=-20130.670 | | E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=33.395 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.930 E(kin)=22.068 temperature=1.601 | | Etotal =79.966 grad(E)=0.344 E(BOND)=16.265 E(ANGL)=16.680 | | E(DIHE)=3.955 E(IMPR)=5.102 E(VDW )=36.676 E(ELEC)=89.067 | | E(HARM)=0.000 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=2.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : -0.01359 -0.00252 -0.00007 ang. mom. [amu A/ps] : -51385.75270 -60311.40942 101089.91202 kin. ener. [Kcal/mol] : 0.05278 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-14551.625 E(kin)=682.845 temperature=49.553 | | Etotal =-15234.470 grad(E)=14.011 E(BOND)=764.907 E(ANGL)=479.684 | | E(DIHE)=2265.819 E(IMPR)=145.955 E(VDW )=1177.390 E(ELEC)=-20107.058 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=32.883 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14930.541 E(kin)=699.391 temperature=50.753 | | Etotal =-15629.932 grad(E)=11.649 E(BOND)=681.037 E(ANGL)=383.638 | | E(DIHE)=2261.399 E(IMPR)=134.175 E(VDW )=1195.031 E(ELEC)=-20322.602 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=31.550 | | 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)=-14787.223 E(kin)=735.236 temperature=53.355 | | Etotal =-15522.459 grad(E)=12.074 E(BOND)=709.373 E(ANGL)=409.336 | | E(DIHE)=2263.436 E(IMPR)=135.974 E(VDW )=1177.621 E(ELEC)=-20256.352 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=32.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.931 E(kin)=24.073 temperature=1.747 | | Etotal =96.828 grad(E)=0.501 E(BOND)=18.610 E(ANGL)=21.441 | | E(DIHE)=1.528 E(IMPR)=3.474 E(VDW )=15.763 E(ELEC)=74.317 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=1.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14981.117 E(kin)=687.794 temperature=49.912 | | Etotal =-15668.911 grad(E)=11.292 E(BOND)=696.112 E(ANGL)=375.096 | | E(DIHE)=2257.795 E(IMPR)=135.693 E(VDW )=1255.599 E(ELEC)=-20433.876 | | E(HARM)=0.000 E(CDIH)=6.367 E(NCS )=0.000 E(NOE )=38.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14961.925 E(kin)=694.660 temperature=50.410 | | Etotal =-15656.585 grad(E)=11.389 E(BOND)=691.383 E(ANGL)=383.826 | | E(DIHE)=2262.282 E(IMPR)=131.682 E(VDW )=1241.308 E(ELEC)=-20405.983 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=32.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.848 E(kin)=7.917 temperature=0.574 | | Etotal =12.520 grad(E)=0.140 E(BOND)=9.941 E(ANGL)=6.164 | | E(DIHE)=3.695 E(IMPR)=2.841 E(VDW )=17.887 E(ELEC)=26.776 | | E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=1.987 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14874.574 E(kin)=714.948 temperature=51.882 | | Etotal =-15589.522 grad(E)=11.732 E(BOND)=700.378 E(ANGL)=396.581 | | E(DIHE)=2262.859 E(IMPR)=133.828 E(VDW )=1209.464 E(ELEC)=-20331.168 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=32.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.136 E(kin)=27.068 temperature=1.964 | | Etotal =96.248 grad(E)=0.502 E(BOND)=17.421 E(ANGL)=20.287 | | E(DIHE)=2.886 E(IMPR)=3.831 E(VDW )=36.031 E(ELEC)=93.366 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=1.838 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14968.451 E(kin)=694.839 temperature=50.423 | | Etotal =-15663.290 grad(E)=11.208 E(BOND)=697.910 E(ANGL)=376.434 | | E(DIHE)=2262.780 E(IMPR)=140.785 E(VDW )=1237.748 E(ELEC)=-20415.975 | | E(HARM)=0.000 E(CDIH)=6.164 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14980.363 E(kin)=687.628 temperature=49.900 | | Etotal =-15667.991 grad(E)=11.314 E(BOND)=690.409 E(ANGL)=385.556 | | E(DIHE)=2262.041 E(IMPR)=131.749 E(VDW )=1262.608 E(ELEC)=-20439.794 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=33.173 | | 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)=6.386 E(kin)=6.829 temperature=0.496 | | Etotal =9.797 grad(E)=0.103 E(BOND)=9.196 E(ANGL)=8.100 | | E(DIHE)=2.567 E(IMPR)=3.156 E(VDW )=15.687 E(ELEC)=23.801 | | E(HARM)=0.000 E(CDIH)=0.688 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14909.837 E(kin)=705.841 temperature=51.222 | | Etotal =-15615.678 grad(E)=11.593 E(BOND)=697.055 E(ANGL)=392.906 | | E(DIHE)=2262.586 E(IMPR)=133.135 E(VDW )=1227.179 E(ELEC)=-20367.376 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=32.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.102 E(kin)=25.882 temperature=1.878 | | Etotal =87.041 grad(E)=0.459 E(BOND)=15.893 E(ANGL)=17.979 | | E(DIHE)=2.810 E(IMPR)=3.750 E(VDW )=39.688 E(ELEC)=92.857 | | E(HARM)=0.000 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=2.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14944.818 E(kin)=676.745 temperature=49.110 | | Etotal =-15621.563 grad(E)=11.529 E(BOND)=712.955 E(ANGL)=409.835 | | E(DIHE)=2259.628 E(IMPR)=141.764 E(VDW )=1282.917 E(ELEC)=-20465.470 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=31.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14965.094 E(kin)=685.808 temperature=49.768 | | Etotal =-15650.902 grad(E)=11.371 E(BOND)=694.769 E(ANGL)=385.035 | | E(DIHE)=2261.432 E(IMPR)=132.675 E(VDW )=1237.047 E(ELEC)=-20399.451 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=31.355 | | 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)=8.928 E(kin)=5.187 temperature=0.376 | | Etotal =12.560 grad(E)=0.066 E(BOND)=9.274 E(ANGL)=9.066 | | E(DIHE)=1.226 E(IMPR)=3.358 E(VDW )=16.810 E(ELEC)=19.651 | | E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=0.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14923.651 E(kin)=700.833 temperature=50.858 | | Etotal =-15624.484 grad(E)=11.537 E(BOND)=696.484 E(ANGL)=390.938 | | E(DIHE)=2262.298 E(IMPR)=133.020 E(VDW )=1229.646 E(ELEC)=-20375.395 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=32.413 | | 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 200 steps ----------------------- | E(kin)+E(total)=98.408 E(kin)=24.174 temperature=1.754 | | Etotal =77.163 grad(E)=0.410 E(BOND)=14.558 E(ANGL)=16.571 | | E(DIHE)=2.559 E(IMPR)=3.661 E(VDW )=35.640 E(ELEC)=82.197 | | E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=1.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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 4623 SELRPN: 849 atoms have been selected out of 4623 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 4623 SELRPN: 849 atoms have been selected out of 4623 SELRPN: 849 atoms have been selected out of 4623 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 SELRPN: 4623 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 SELRPN: 5 atoms have been selected out of 4623 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 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 SELRPN: 7 atoms have been selected out of 4623 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 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 SELRPN: 6 atoms have been selected out of 4623 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 95 atoms have been selected out of 4623 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 SELRPN: 102 atoms have been selected out of 4623 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4623 atoms have been selected out of 4623 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= 13869 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 velocity [A/ps] : -0.00082 0.00237 0.00231 ang. mom. [amu A/ps] : 14962.72472 -16302.98878 -20501.65459 kin. ener. [Kcal/mol] : 0.00321 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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)=-15274.826 E(kin)=346.737 temperature=25.162 | | Etotal =-15621.563 grad(E)=11.529 E(BOND)=712.955 E(ANGL)=409.835 | | E(DIHE)=2259.628 E(IMPR)=141.764 E(VDW )=1282.917 E(ELEC)=-20465.470 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=31.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15658.841 E(kin)=357.386 temperature=25.935 | | Etotal =-16016.227 grad(E)=8.021 E(BOND)=617.379 E(ANGL)=311.979 | | E(DIHE)=2258.217 E(IMPR)=114.361 E(VDW )=1272.664 E(ELEC)=-20629.298 | | E(HARM)=0.000 E(CDIH)=6.365 E(NCS )=0.000 E(NOE )=32.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15523.625 E(kin)=391.162 temperature=28.386 | | Etotal =-15914.788 grad(E)=8.785 E(BOND)=626.227 E(ANGL)=329.919 | | E(DIHE)=2259.232 E(IMPR)=114.774 E(VDW )=1246.563 E(ELEC)=-20528.649 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=31.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.924 E(kin)=27.863 temperature=2.022 | | Etotal =93.916 grad(E)=0.705 E(BOND)=18.350 E(ANGL)=20.624 | | E(DIHE)=2.149 E(IMPR)=4.920 E(VDW )=15.645 E(ELEC)=54.687 | | E(HARM)=0.000 E(CDIH)=0.496 E(NCS )=0.000 E(NOE )=1.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15706.897 E(kin)=343.956 temperature=24.960 | | Etotal =-16050.853 grad(E)=7.705 E(BOND)=621.622 E(ANGL)=305.705 | | E(DIHE)=2256.951 E(IMPR)=109.898 E(VDW )=1304.291 E(ELEC)=-20685.914 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=31.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15687.342 E(kin)=349.971 temperature=25.397 | | Etotal =-16037.313 grad(E)=7.916 E(BOND)=608.456 E(ANGL)=310.252 | | E(DIHE)=2258.741 E(IMPR)=110.876 E(VDW )=1311.329 E(ELEC)=-20674.848 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=32.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.682 E(kin)=6.463 temperature=0.469 | | Etotal =14.505 grad(E)=0.221 E(BOND)=9.482 E(ANGL)=4.956 | | E(DIHE)=0.788 E(IMPR)=1.301 E(VDW )=16.056 E(ELEC)=27.740 | | E(HARM)=0.000 E(CDIH)=0.357 E(NCS )=0.000 E(NOE )=0.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15605.484 E(kin)=370.567 temperature=26.891 | | Etotal =-15976.050 grad(E)=8.350 E(BOND)=617.341 E(ANGL)=320.086 | | E(DIHE)=2258.986 E(IMPR)=112.825 E(VDW )=1278.946 E(ELEC)=-20601.748 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=31.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.809 E(kin)=28.866 temperature=2.095 | | Etotal =90.931 grad(E)=0.679 E(BOND)=17.096 E(ANGL)=17.935 | | E(DIHE)=1.637 E(IMPR)=4.093 E(VDW )=36.055 E(ELEC)=84.992 | | E(HARM)=0.000 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=1.283 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15703.763 E(kin)=349.830 temperature=25.386 | | Etotal =-16053.593 grad(E)=7.672 E(BOND)=605.400 E(ANGL)=301.216 | | E(DIHE)=2256.893 E(IMPR)=107.659 E(VDW )=1286.825 E(ELEC)=-20647.759 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=32.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15706.576 E(kin)=344.263 temperature=24.982 | | Etotal =-16050.839 grad(E)=7.808 E(BOND)=605.848 E(ANGL)=306.077 | | E(DIHE)=2258.071 E(IMPR)=110.533 E(VDW )=1305.546 E(ELEC)=-20673.640 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=31.510 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.059 E(kin)=4.303 temperature=0.312 | | Etotal =4.411 grad(E)=0.132 E(BOND)=7.750 E(ANGL)=4.433 | | E(DIHE)=2.537 E(IMPR)=1.915 E(VDW )=6.727 E(ELEC)=12.055 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=0.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15639.181 E(kin)=361.799 temperature=26.255 | | Etotal =-16000.980 grad(E)=8.170 E(BOND)=613.510 E(ANGL)=315.416 | | E(DIHE)=2258.681 E(IMPR)=112.061 E(VDW )=1287.812 E(ELEC)=-20625.712 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=31.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.619 E(kin)=26.747 temperature=1.941 | | Etotal =82.230 grad(E)=0.615 E(BOND)=15.628 E(ANGL)=16.266 | | E(DIHE)=2.029 E(IMPR)=3.682 E(VDW )=32.232 E(ELEC)=77.542 | | E(HARM)=0.000 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=1.167 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15675.904 E(kin)=334.269 temperature=24.257 | | Etotal =-16010.173 grad(E)=8.174 E(BOND)=610.956 E(ANGL)=325.607 | | E(DIHE)=2254.610 E(IMPR)=112.274 E(VDW )=1252.037 E(ELEC)=-20601.287 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=30.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15693.138 E(kin)=340.912 temperature=24.739 | | Etotal =-16034.050 grad(E)=7.883 E(BOND)=604.968 E(ANGL)=310.190 | | E(DIHE)=2256.215 E(IMPR)=113.037 E(VDW )=1266.456 E(ELEC)=-20621.350 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=31.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.855 E(kin)=3.481 temperature=0.253 | | Etotal =10.646 grad(E)=0.097 E(BOND)=5.984 E(ANGL)=6.801 | | E(DIHE)=1.619 E(IMPR)=2.243 E(VDW )=11.458 E(ELEC)=17.738 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=0.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15652.670 E(kin)=356.577 temperature=25.876 | | Etotal =-16009.247 grad(E)=8.098 E(BOND)=611.375 E(ANGL)=314.110 | | E(DIHE)=2258.065 E(IMPR)=112.305 E(VDW )=1282.473 E(ELEC)=-20624.622 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=31.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.348 E(kin)=24.928 temperature=1.809 | | Etotal =72.833 grad(E)=0.549 E(BOND)=14.346 E(ANGL)=14.667 | | E(DIHE)=2.210 E(IMPR)=3.406 E(VDW )=29.959 E(ELEC)=67.763 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=1.161 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.15834 6.65557 1.69121 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= 13869 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16010.173 grad(E)=8.174 E(BOND)=610.956 E(ANGL)=325.607 | | E(DIHE)=2254.610 E(IMPR)=112.274 E(VDW )=1252.037 E(ELEC)=-20601.287 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=30.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16018.185 grad(E)=7.852 E(BOND)=607.374 E(ANGL)=322.223 | | E(DIHE)=2254.554 E(IMPR)=111.393 E(VDW )=1252.002 E(ELEC)=-20601.350 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=30.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16075.690 grad(E)=5.336 E(BOND)=580.266 E(ANGL)=298.019 | | E(DIHE)=2254.112 E(IMPR)=106.485 E(VDW )=1251.785 E(ELEC)=-20601.922 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=30.213 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16113.142 grad(E)=5.143 E(BOND)=555.447 E(ANGL)=282.696 | | E(DIHE)=2253.621 E(IMPR)=110.544 E(VDW )=1251.791 E(ELEC)=-20602.893 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=30.159 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16125.674 grad(E)=7.668 E(BOND)=537.396 E(ANGL)=278.859 | | E(DIHE)=2252.700 E(IMPR)=122.594 E(VDW )=1250.237 E(ELEC)=-20602.719 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=30.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16137.233 grad(E)=4.013 E(BOND)=542.349 E(ANGL)=279.290 | | E(DIHE)=2253.045 E(IMPR)=104.654 E(VDW )=1250.817 E(ELEC)=-20602.791 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=30.096 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16159.689 grad(E)=2.517 E(BOND)=531.818 E(ANGL)=273.030 | | E(DIHE)=2252.817 E(IMPR)=100.909 E(VDW )=1249.137 E(ELEC)=-20602.496 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=30.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16168.540 grad(E)=2.850 E(BOND)=527.693 E(ANGL)=269.247 | | E(DIHE)=2252.663 E(IMPR)=101.783 E(VDW )=1247.392 E(ELEC)=-20602.162 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=29.967 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16175.690 grad(E)=4.406 E(BOND)=524.587 E(ANGL)=265.163 | | E(DIHE)=2252.484 E(IMPR)=105.879 E(VDW )=1244.520 E(ELEC)=-20603.375 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=29.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16178.748 grad(E)=2.663 E(BOND)=524.830 E(ANGL)=266.035 | | E(DIHE)=2252.516 E(IMPR)=100.358 E(VDW )=1245.504 E(ELEC)=-20602.947 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=29.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16189.925 grad(E)=2.204 E(BOND)=521.890 E(ANGL)=262.786 | | E(DIHE)=2252.334 E(IMPR)=99.169 E(VDW )=1243.529 E(ELEC)=-20604.903 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=29.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16190.694 grad(E)=2.812 E(BOND)=521.639 E(ANGL)=262.122 | | E(DIHE)=2252.291 E(IMPR)=100.525 E(VDW )=1242.889 E(ELEC)=-20605.567 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=29.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16202.815 grad(E)=2.822 E(BOND)=520.040 E(ANGL)=258.638 | | E(DIHE)=2252.300 E(IMPR)=100.349 E(VDW )=1240.375 E(ELEC)=-20610.002 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=30.036 | | E(COUP)=0.000 E(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 =-16202.818 grad(E)=2.863 E(BOND)=520.054 E(ANGL)=258.612 | | E(DIHE)=2252.301 E(IMPR)=100.454 E(VDW )=1240.341 E(ELEC)=-20610.067 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=30.038 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16212.805 grad(E)=2.606 E(BOND)=520.507 E(ANGL)=256.596 | | E(DIHE)=2252.818 E(IMPR)=100.422 E(VDW )=1237.965 E(ELEC)=-20616.290 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=30.158 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16213.127 grad(E)=2.173 E(BOND)=520.077 E(ANGL)=256.633 | | E(DIHE)=2252.727 E(IMPR)=99.299 E(VDW )=1238.290 E(ELEC)=-20615.362 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=30.137 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16222.509 grad(E)=1.627 E(BOND)=519.676 E(ANGL)=254.714 | | E(DIHE)=2252.855 E(IMPR)=98.141 E(VDW )=1236.875 E(ELEC)=-20619.835 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=30.186 | | 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= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-16227.273 grad(E)=2.453 E(BOND)=521.881 E(ANGL)=253.871 | | E(DIHE)=2253.178 E(IMPR)=99.679 E(VDW )=1235.167 E(ELEC)=-20625.983 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=30.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16241.539 grad(E)=2.612 E(BOND)=523.178 E(ANGL)=251.976 | | E(DIHE)=2252.637 E(IMPR)=101.131 E(VDW )=1232.885 E(ELEC)=-20638.760 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=30.479 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16241.540 grad(E)=2.634 E(BOND)=523.219 E(ANGL)=251.986 | | E(DIHE)=2252.633 E(IMPR)=101.198 E(VDW )=1232.870 E(ELEC)=-20638.867 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=30.481 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16247.140 grad(E)=4.090 E(BOND)=526.498 E(ANGL)=252.221 | | E(DIHE)=2252.720 E(IMPR)=105.307 E(VDW )=1231.918 E(ELEC)=-20651.618 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=30.695 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16250.416 grad(E)=2.342 E(BOND)=524.132 E(ANGL)=251.568 | | E(DIHE)=2252.664 E(IMPR)=100.241 E(VDW )=1232.141 E(ELEC)=-20646.814 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=30.607 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16258.892 grad(E)=1.541 E(BOND)=524.907 E(ANGL)=250.361 | | E(DIHE)=2252.701 E(IMPR)=98.433 E(VDW )=1232.018 E(ELEC)=-20652.857 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=30.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16259.278 grad(E)=1.847 E(BOND)=525.702 E(ANGL)=250.340 | | E(DIHE)=2252.724 E(IMPR)=98.835 E(VDW )=1232.040 E(ELEC)=-20654.446 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=30.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16263.736 grad(E)=2.225 E(BOND)=526.615 E(ANGL)=249.231 | | E(DIHE)=2252.787 E(IMPR)=99.137 E(VDW )=1232.285 E(ELEC)=-20659.176 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=30.507 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16263.906 grad(E)=1.844 E(BOND)=526.318 E(ANGL)=249.316 | | E(DIHE)=2252.774 E(IMPR)=98.466 E(VDW )=1232.230 E(ELEC)=-20658.418 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=30.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16270.092 grad(E)=1.349 E(BOND)=526.110 E(ANGL)=248.146 | | E(DIHE)=2252.661 E(IMPR)=97.469 E(VDW )=1232.527 E(ELEC)=-20662.298 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=30.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16270.907 grad(E)=1.812 E(BOND)=526.673 E(ANGL)=247.965 | | E(DIHE)=2252.625 E(IMPR)=98.134 E(VDW )=1232.753 E(ELEC)=-20664.305 | | E(HARM)=0.000 E(CDIH)=5.030 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-16277.398 grad(E)=2.467 E(BOND)=524.293 E(ANGL)=247.794 | | E(DIHE)=2252.430 E(IMPR)=99.211 E(VDW )=1234.003 E(ELEC)=-20670.052 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=29.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16277.408 grad(E)=2.373 E(BOND)=524.329 E(ANGL)=247.759 | | E(DIHE)=2252.437 E(IMPR)=99.020 E(VDW )=1233.947 E(ELEC)=-20669.834 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=29.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16282.989 grad(E)=1.788 E(BOND)=522.907 E(ANGL)=248.840 | | E(DIHE)=2252.278 E(IMPR)=98.199 E(VDW )=1235.571 E(ELEC)=-20675.366 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=29.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16283.103 grad(E)=1.538 E(BOND)=522.911 E(ANGL)=248.599 | | E(DIHE)=2252.295 E(IMPR)=97.804 E(VDW )=1235.347 E(ELEC)=-20674.680 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=29.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-16286.880 grad(E)=1.042 E(BOND)=521.890 E(ANGL)=247.985 | | E(DIHE)=2252.152 E(IMPR)=97.340 E(VDW )=1235.891 E(ELEC)=-20676.620 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=29.681 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-16288.778 grad(E)=1.287 E(BOND)=521.750 E(ANGL)=247.921 | | E(DIHE)=2251.979 E(IMPR)=97.768 E(VDW )=1236.739 E(ELEC)=-20679.274 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=29.603 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16292.825 grad(E)=1.599 E(BOND)=521.151 E(ANGL)=247.422 | | E(DIHE)=2251.560 E(IMPR)=97.918 E(VDW )=1237.381 E(ELEC)=-20682.689 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=29.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16292.827 grad(E)=1.628 E(BOND)=521.156 E(ANGL)=247.422 | | E(DIHE)=2251.552 E(IMPR)=97.966 E(VDW )=1237.394 E(ELEC)=-20682.752 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=29.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16297.606 grad(E)=1.451 E(BOND)=521.117 E(ANGL)=247.307 | | E(DIHE)=2251.454 E(IMPR)=97.048 E(VDW )=1238.075 E(ELEC)=-20687.066 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=29.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16297.766 grad(E)=1.734 E(BOND)=521.318 E(ANGL)=247.422 | | E(DIHE)=2251.437 E(IMPR)=97.344 E(VDW )=1238.253 E(ELEC)=-20688.011 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=29.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16302.474 grad(E)=1.630 E(BOND)=522.241 E(ANGL)=247.466 | | E(DIHE)=2251.453 E(IMPR)=97.075 E(VDW )=1239.489 E(ELEC)=-20694.473 | | E(HARM)=0.000 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=29.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16302.485 grad(E)=1.555 E(BOND)=522.158 E(ANGL)=247.432 | | E(DIHE)=2251.450 E(IMPR)=96.952 E(VDW )=1239.427 E(ELEC)=-20694.186 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=29.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16306.592 grad(E)=1.590 E(BOND)=522.959 E(ANGL)=246.907 | | E(DIHE)=2251.566 E(IMPR)=97.012 E(VDW )=1240.605 E(ELEC)=-20699.874 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=29.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-16306.620 grad(E)=1.727 E(BOND)=523.108 E(ANGL)=246.907 | | E(DIHE)=2251.578 E(IMPR)=97.216 E(VDW )=1240.721 E(ELEC)=-20700.384 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=29.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16310.267 grad(E)=1.575 E(BOND)=524.455 E(ANGL)=246.183 | | E(DIHE)=2251.659 E(IMPR)=97.274 E(VDW )=1242.128 E(ELEC)=-20706.333 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=29.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16310.318 grad(E)=1.397 E(BOND)=524.226 E(ANGL)=246.206 | | E(DIHE)=2251.647 E(IMPR)=96.989 E(VDW )=1241.968 E(ELEC)=-20705.706 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=29.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16313.660 grad(E)=1.072 E(BOND)=524.087 E(ANGL)=245.404 | | E(DIHE)=2251.531 E(IMPR)=96.524 E(VDW )=1242.873 E(ELEC)=-20708.549 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=29.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16314.227 grad(E)=1.504 E(BOND)=524.454 E(ANGL)=245.172 | | E(DIHE)=2251.468 E(IMPR)=96.926 E(VDW )=1243.475 E(ELEC)=-20710.289 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=29.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16316.003 grad(E)=2.187 E(BOND)=525.006 E(ANGL)=245.122 | | E(DIHE)=2251.044 E(IMPR)=97.745 E(VDW )=1245.500 E(ELEC)=-20715.002 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=29.755 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-16316.755 grad(E)=1.315 E(BOND)=524.575 E(ANGL)=244.998 | | E(DIHE)=2251.188 E(IMPR)=96.500 E(VDW )=1244.758 E(ELEC)=-20713.344 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=29.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16319.549 grad(E)=0.871 E(BOND)=524.266 E(ANGL)=244.822 | | E(DIHE)=2250.887 E(IMPR)=96.099 E(VDW )=1245.929 E(ELEC)=-20715.989 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=29.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-16320.221 grad(E)=1.164 E(BOND)=524.480 E(ANGL)=244.998 | | E(DIHE)=2250.664 E(IMPR)=96.436 E(VDW )=1246.891 E(ELEC)=-20718.055 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=29.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-16323.245 grad(E)=1.248 E(BOND)=524.229 E(ANGL)=244.541 | | E(DIHE)=2250.532 E(IMPR)=96.501 E(VDW )=1248.651 E(ELEC)=-20722.115 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=29.827 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-16323.283 grad(E)=1.397 E(BOND)=524.281 E(ANGL)=244.543 | | E(DIHE)=2250.518 E(IMPR)=96.693 E(VDW )=1248.882 E(ELEC)=-20722.626 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=29.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16326.005 grad(E)=1.410 E(BOND)=524.052 E(ANGL)=243.765 | | E(DIHE)=2250.353 E(IMPR)=96.962 E(VDW )=1251.231 E(ELEC)=-20727.005 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=29.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16326.039 grad(E)=1.262 E(BOND)=524.011 E(ANGL)=243.790 | | E(DIHE)=2250.368 E(IMPR)=96.759 E(VDW )=1250.986 E(ELEC)=-20726.566 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=29.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16328.868 grad(E)=0.909 E(BOND)=523.073 E(ANGL)=242.945 | | E(DIHE)=2250.483 E(IMPR)=96.258 E(VDW )=1252.668 E(ELEC)=-20728.914 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=29.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-16329.046 grad(E)=1.133 E(BOND)=522.961 E(ANGL)=242.795 | | E(DIHE)=2250.531 E(IMPR)=96.477 E(VDW )=1253.231 E(ELEC)=-20729.668 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=29.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16331.343 grad(E)=1.126 E(BOND)=522.125 E(ANGL)=242.474 | | E(DIHE)=2250.636 E(IMPR)=96.135 E(VDW )=1254.955 E(ELEC)=-20732.197 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=30.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-16331.348 grad(E)=1.077 E(BOND)=522.134 E(ANGL)=242.471 | | E(DIHE)=2250.631 E(IMPR)=96.095 E(VDW )=1254.880 E(ELEC)=-20732.091 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=30.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-16333.051 grad(E)=1.175 E(BOND)=522.216 E(ANGL)=242.564 | | E(DIHE)=2250.612 E(IMPR)=95.946 E(VDW )=1256.404 E(ELEC)=-20735.408 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=30.122 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-16333.110 grad(E)=0.980 E(BOND)=522.137 E(ANGL)=242.510 | | E(DIHE)=2250.613 E(IMPR)=95.764 E(VDW )=1256.163 E(ELEC)=-20734.896 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=30.107 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16335.114 grad(E)=0.752 E(BOND)=522.597 E(ANGL)=242.491 | | E(DIHE)=2250.591 E(IMPR)=95.036 E(VDW )=1257.243 E(ELEC)=-20737.849 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=30.165 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16335.434 grad(E)=1.046 E(BOND)=523.129 E(ANGL)=242.662 | | E(DIHE)=2250.588 E(IMPR)=94.972 E(VDW )=1257.902 E(ELEC)=-20739.585 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=30.202 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-16336.811 grad(E)=1.787 E(BOND)=524.098 E(ANGL)=242.476 | | E(DIHE)=2250.412 E(IMPR)=95.613 E(VDW )=1259.668 E(ELEC)=-20744.053 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=30.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-16337.084 grad(E)=1.234 E(BOND)=523.713 E(ANGL)=242.454 | | E(DIHE)=2250.460 E(IMPR)=94.960 E(VDW )=1259.144 E(ELEC)=-20742.763 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=30.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16339.180 grad(E)=0.750 E(BOND)=524.299 E(ANGL)=242.030 | | E(DIHE)=2250.288 E(IMPR)=94.609 E(VDW )=1260.345 E(ELEC)=-20745.668 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=30.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16339.345 grad(E)=0.920 E(BOND)=524.692 E(ANGL)=241.993 | | E(DIHE)=2250.231 E(IMPR)=94.758 E(VDW )=1260.808 E(ELEC)=-20746.740 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=30.223 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16340.937 grad(E)=0.873 E(BOND)=524.964 E(ANGL)=241.345 | | E(DIHE)=2250.245 E(IMPR)=94.686 E(VDW )=1261.759 E(ELEC)=-20748.864 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=30.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-16341.060 grad(E)=1.143 E(BOND)=525.176 E(ANGL)=241.187 | | E(DIHE)=2250.253 E(IMPR)=94.902 E(VDW )=1262.117 E(ELEC)=-20749.638 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=30.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16342.381 grad(E)=1.101 E(BOND)=526.040 E(ANGL)=240.973 | | E(DIHE)=2250.229 E(IMPR)=94.750 E(VDW )=1263.463 E(ELEC)=-20752.866 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=30.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16342.454 grad(E)=0.872 E(BOND)=525.818 E(ANGL)=240.971 | | E(DIHE)=2250.231 E(IMPR)=94.576 E(VDW )=1263.206 E(ELEC)=-20752.266 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=30.290 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16343.749 grad(E)=0.639 E(BOND)=525.877 E(ANGL)=241.045 | | E(DIHE)=2250.124 E(IMPR)=94.395 E(VDW )=1263.825 E(ELEC)=-20753.986 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=30.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-16344.467 grad(E)=0.915 E(BOND)=526.373 E(ANGL)=241.422 | | E(DIHE)=2249.976 E(IMPR)=94.565 E(VDW )=1264.781 E(ELEC)=-20756.529 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=30.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-16345.567 grad(E)=1.451 E(BOND)=526.398 E(ANGL)=241.359 | | E(DIHE)=2249.953 E(IMPR)=94.794 E(VDW )=1266.698 E(ELEC)=-20759.645 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=30.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-16345.851 grad(E)=0.958 E(BOND)=526.276 E(ANGL)=241.306 | | E(DIHE)=2249.956 E(IMPR)=94.308 E(VDW )=1266.087 E(ELEC)=-20758.676 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=30.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16347.492 grad(E)=0.703 E(BOND)=525.701 E(ANGL)=240.831 | | E(DIHE)=2249.798 E(IMPR)=94.277 E(VDW )=1267.622 E(ELEC)=-20760.608 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=30.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16347.551 grad(E)=0.832 E(BOND)=525.656 E(ANGL)=240.784 | | E(DIHE)=2249.764 E(IMPR)=94.417 E(VDW )=1267.981 E(ELEC)=-20761.047 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=30.314 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-16349.162 grad(E)=0.662 E(BOND)=524.992 E(ANGL)=240.723 | | E(DIHE)=2249.550 E(IMPR)=94.068 E(VDW )=1269.506 E(ELEC)=-20762.893 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=30.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-16349.275 grad(E)=0.842 E(BOND)=524.899 E(ANGL)=240.784 | | E(DIHE)=2249.482 E(IMPR)=94.143 E(VDW )=1270.044 E(ELEC)=-20763.526 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=30.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-16350.086 grad(E)=1.565 E(BOND)=524.915 E(ANGL)=241.234 | | E(DIHE)=2249.355 E(IMPR)=94.462 E(VDW )=1272.194 E(ELEC)=-20767.092 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=30.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-16350.402 grad(E)=0.981 E(BOND)=524.800 E(ANGL)=241.000 | | E(DIHE)=2249.396 E(IMPR)=93.965 E(VDW )=1271.438 E(ELEC)=-20765.860 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=30.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16351.563 grad(E)=0.748 E(BOND)=524.927 E(ANGL)=241.309 | | E(DIHE)=2249.384 E(IMPR)=93.665 E(VDW )=1272.900 E(ELEC)=-20768.562 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=30.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16351.564 grad(E)=0.771 E(BOND)=524.939 E(ANGL)=241.324 | | E(DIHE)=2249.384 E(IMPR)=93.677 E(VDW )=1272.948 E(ELEC)=-20768.648 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=30.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16352.642 grad(E)=0.583 E(BOND)=524.761 E(ANGL)=241.260 | | E(DIHE)=2249.417 E(IMPR)=93.403 E(VDW )=1273.939 E(ELEC)=-20770.224 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=30.232 | | 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= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-16352.999 grad(E)=0.872 E(BOND)=524.798 E(ANGL)=241.324 | | E(DIHE)=2249.456 E(IMPR)=93.460 E(VDW )=1274.944 E(ELEC)=-20771.789 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=30.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-16353.757 grad(E)=1.365 E(BOND)=524.870 E(ANGL)=241.166 | | E(DIHE)=2249.466 E(IMPR)=93.701 E(VDW )=1276.961 E(ELEC)=-20774.697 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=30.178 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-16353.974 grad(E)=0.885 E(BOND)=524.774 E(ANGL)=241.169 | | E(DIHE)=2249.461 E(IMPR)=93.299 E(VDW )=1276.307 E(ELEC)=-20773.767 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=30.191 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16355.255 grad(E)=0.599 E(BOND)=524.916 E(ANGL)=240.887 | | E(DIHE)=2249.425 E(IMPR)=93.040 E(VDW )=1277.680 E(ELEC)=-20775.942 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=30.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-16355.395 grad(E)=0.772 E(BOND)=525.107 E(ANGL)=240.841 | | E(DIHE)=2249.413 E(IMPR)=93.125 E(VDW )=1278.321 E(ELEC)=-20776.934 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=30.122 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-16356.665 grad(E)=0.681 E(BOND)=525.730 E(ANGL)=240.570 | | E(DIHE)=2249.460 E(IMPR)=93.191 E(VDW )=1279.871 E(ELEC)=-20780.161 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=30.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-16356.706 grad(E)=0.809 E(BOND)=525.923 E(ANGL)=240.552 | | E(DIHE)=2249.471 E(IMPR)=93.321 E(VDW )=1280.208 E(ELEC)=-20780.848 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=30.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-16357.661 grad(E)=0.962 E(BOND)=526.868 E(ANGL)=240.669 | | E(DIHE)=2249.613 E(IMPR)=93.433 E(VDW )=1282.061 E(ELEC)=-20784.878 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=29.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-16357.736 grad(E)=0.736 E(BOND)=526.606 E(ANGL)=240.602 | | E(DIHE)=2249.581 E(IMPR)=93.244 E(VDW )=1281.659 E(ELEC)=-20784.019 | | E(HARM)=0.000 E(CDIH)=4.596 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16358.793 grad(E)=0.578 E(BOND)=526.788 E(ANGL)=240.601 | | E(DIHE)=2249.609 E(IMPR)=93.144 E(VDW )=1282.892 E(ELEC)=-20786.334 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=29.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16358.864 grad(E)=0.729 E(BOND)=526.926 E(ANGL)=240.648 | | E(DIHE)=2249.620 E(IMPR)=93.254 E(VDW )=1283.309 E(ELEC)=-20787.103 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=29.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-16360.015 grad(E)=0.766 E(BOND)=526.814 E(ANGL)=240.374 | | E(DIHE)=2249.745 E(IMPR)=93.126 E(VDW )=1284.823 E(ELEC)=-20789.320 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=29.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-16360.016 grad(E)=0.793 E(BOND)=526.820 E(ANGL)=240.371 | | E(DIHE)=2249.750 E(IMPR)=93.142 E(VDW )=1284.878 E(ELEC)=-20789.397 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=29.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-16360.950 grad(E)=1.020 E(BOND)=526.526 E(ANGL)=240.103 | | E(DIHE)=2249.864 E(IMPR)=93.322 E(VDW )=1286.467 E(ELEC)=-20791.652 | | E(HARM)=0.000 E(CDIH)=4.517 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-16360.985 grad(E)=0.850 E(BOND)=526.537 E(ANGL)=240.125 | | E(DIHE)=2249.845 E(IMPR)=93.174 E(VDW )=1286.211 E(ELEC)=-20791.295 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=29.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16362.146 grad(E)=0.583 E(BOND)=526.330 E(ANGL)=240.002 | | E(DIHE)=2249.959 E(IMPR)=92.927 E(VDW )=1287.510 E(ELEC)=-20793.323 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=29.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-16362.193 grad(E)=0.697 E(BOND)=526.342 E(ANGL)=240.014 | | E(DIHE)=2249.989 E(IMPR)=92.986 E(VDW )=1287.837 E(ELEC)=-20793.822 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=29.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16363.121 grad(E)=0.734 E(BOND)=526.175 E(ANGL)=240.013 | | E(DIHE)=2249.965 E(IMPR)=92.948 E(VDW )=1289.004 E(ELEC)=-20795.714 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=29.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-16363.141 grad(E)=0.851 E(BOND)=526.178 E(ANGL)=240.034 | | E(DIHE)=2249.962 E(IMPR)=93.019 E(VDW )=1289.206 E(ELEC)=-20796.037 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=29.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16363.942 grad(E)=0.772 E(BOND)=526.187 E(ANGL)=240.162 | | E(DIHE)=2249.949 E(IMPR)=92.855 E(VDW )=1290.590 E(ELEC)=-20798.267 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=30.055 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16363.962 grad(E)=0.660 E(BOND)=526.160 E(ANGL)=240.127 | | E(DIHE)=2249.950 E(IMPR)=92.800 E(VDW )=1290.402 E(ELEC)=-20797.970 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=30.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16364.688 grad(E)=0.519 E(BOND)=525.966 E(ANGL)=240.007 | | E(DIHE)=2249.981 E(IMPR)=92.649 E(VDW )=1291.075 E(ELEC)=-20798.960 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=30.075 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-16364.882 grad(E)=0.782 E(BOND)=525.905 E(ANGL)=239.986 | | E(DIHE)=2250.010 E(IMPR)=92.733 E(VDW )=1291.656 E(ELEC)=-20799.800 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=30.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16365.642 grad(E)=0.832 E(BOND)=525.911 E(ANGL)=240.037 | | E(DIHE)=2249.940 E(IMPR)=92.583 E(VDW )=1293.002 E(ELEC)=-20801.754 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=30.137 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16365.666 grad(E)=0.701 E(BOND)=525.884 E(ANGL)=240.012 | | E(DIHE)=2249.950 E(IMPR)=92.518 E(VDW )=1292.800 E(ELEC)=-20801.466 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=30.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16366.549 grad(E)=0.520 E(BOND)=526.012 E(ANGL)=239.998 | | E(DIHE)=2249.860 E(IMPR)=92.424 E(VDW )=1293.782 E(ELEC)=-20803.212 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=30.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-16366.712 grad(E)=0.726 E(BOND)=526.213 E(ANGL)=240.069 | | E(DIHE)=2249.806 E(IMPR)=92.552 E(VDW )=1294.434 E(ELEC)=-20804.349 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=30.149 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-16367.414 grad(E)=1.017 E(BOND)=526.819 E(ANGL)=240.033 | | E(DIHE)=2249.754 E(IMPR)=92.804 E(VDW )=1296.082 E(ELEC)=-20807.562 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=30.178 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-16367.500 grad(E)=0.743 E(BOND)=526.620 E(ANGL)=240.009 | | E(DIHE)=2249.765 E(IMPR)=92.574 E(VDW )=1295.669 E(ELEC)=-20806.768 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=30.170 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16368.435 grad(E)=0.531 E(BOND)=527.027 E(ANGL)=239.789 | | E(DIHE)=2249.784 E(IMPR)=92.386 E(VDW )=1296.953 E(ELEC)=-20809.174 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=30.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16368.469 grad(E)=0.627 E(BOND)=527.172 E(ANGL)=239.772 | | E(DIHE)=2249.790 E(IMPR)=92.429 E(VDW )=1297.254 E(ELEC)=-20809.729 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=30.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-16369.386 grad(E)=0.493 E(BOND)=527.199 E(ANGL)=239.501 | | E(DIHE)=2249.840 E(IMPR)=92.347 E(VDW )=1298.227 E(ELEC)=-20811.360 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=30.232 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-16369.481 grad(E)=0.655 E(BOND)=527.304 E(ANGL)=239.445 | | E(DIHE)=2249.865 E(IMPR)=92.447 E(VDW )=1298.663 E(ELEC)=-20812.077 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=30.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-16369.858 grad(E)=1.273 E(BOND)=527.600 E(ANGL)=239.286 | | E(DIHE)=2249.869 E(IMPR)=92.939 E(VDW )=1300.119 E(ELEC)=-20814.431 | | E(HARM)=0.000 E(CDIH)=4.543 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-16370.103 grad(E)=0.741 E(BOND)=527.418 E(ANGL)=239.303 | | E(DIHE)=2249.866 E(IMPR)=92.485 E(VDW )=1299.552 E(ELEC)=-20813.526 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=30.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16370.813 grad(E)=0.545 E(BOND)=527.647 E(ANGL)=239.328 | | E(DIHE)=2249.831 E(IMPR)=92.367 E(VDW )=1300.443 E(ELEC)=-20815.155 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=30.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16370.828 grad(E)=0.622 E(BOND)=527.708 E(ANGL)=239.347 | | E(DIHE)=2249.826 E(IMPR)=92.409 E(VDW )=1300.593 E(ELEC)=-20815.425 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=30.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16371.536 grad(E)=0.498 E(BOND)=527.857 E(ANGL)=239.550 | | E(DIHE)=2249.785 E(IMPR)=92.272 E(VDW )=1301.276 E(ELEC)=-20816.953 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=30.104 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-16371.662 grad(E)=0.709 E(BOND)=528.032 E(ANGL)=239.737 | | E(DIHE)=2249.761 E(IMPR)=92.351 E(VDW )=1301.715 E(ELEC)=-20817.916 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=30.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16372.325 grad(E)=0.761 E(BOND)=528.212 E(ANGL)=240.074 | | E(DIHE)=2249.729 E(IMPR)=92.320 E(VDW )=1302.791 E(ELEC)=-20819.989 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=29.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-16372.354 grad(E)=0.620 E(BOND)=528.156 E(ANGL)=239.999 | | E(DIHE)=2249.734 E(IMPR)=92.234 E(VDW )=1302.606 E(ELEC)=-20819.639 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=29.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16373.076 grad(E)=0.454 E(BOND)=527.930 E(ANGL)=239.912 | | E(DIHE)=2249.691 E(IMPR)=92.206 E(VDW )=1303.281 E(ELEC)=-20820.511 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=29.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-16373.197 grad(E)=0.621 E(BOND)=527.888 E(ANGL)=239.927 | | E(DIHE)=2249.668 E(IMPR)=92.323 E(VDW )=1303.701 E(ELEC)=-20821.041 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=29.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-16373.554 grad(E)=1.089 E(BOND)=527.586 E(ANGL)=239.661 | | E(DIHE)=2249.519 E(IMPR)=92.904 E(VDW )=1304.773 E(ELEC)=-20822.249 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=29.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-16373.732 grad(E)=0.654 E(BOND)=527.647 E(ANGL)=239.726 | | E(DIHE)=2249.572 E(IMPR)=92.475 E(VDW )=1304.377 E(ELEC)=-20821.809 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=29.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16374.422 grad(E)=0.432 E(BOND)=527.494 E(ANGL)=239.588 | | E(DIHE)=2249.563 E(IMPR)=92.345 E(VDW )=1305.052 E(ELEC)=-20822.763 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=29.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-16374.486 grad(E)=0.545 E(BOND)=527.497 E(ANGL)=239.573 | | E(DIHE)=2249.561 E(IMPR)=92.391 E(VDW )=1305.333 E(ELEC)=-20823.152 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=29.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-16375.181 grad(E)=0.421 E(BOND)=527.567 E(ANGL)=239.618 | | E(DIHE)=2249.598 E(IMPR)=92.379 E(VDW )=1306.064 E(ELEC)=-20824.672 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=29.658 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-16375.269 grad(E)=0.568 E(BOND)=527.686 E(ANGL)=239.694 | | E(DIHE)=2249.618 E(IMPR)=92.481 E(VDW )=1306.439 E(ELEC)=-20825.435 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=29.645 | | 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= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-16375.860 grad(E)=0.860 E(BOND)=527.735 E(ANGL)=239.863 | | E(DIHE)=2249.644 E(IMPR)=92.611 E(VDW )=1307.483 E(ELEC)=-20827.351 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=29.606 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-16375.898 grad(E)=0.682 E(BOND)=527.691 E(ANGL)=239.810 | | E(DIHE)=2249.638 E(IMPR)=92.492 E(VDW )=1307.275 E(ELEC)=-20826.975 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=29.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16376.432 grad(E)=0.722 E(BOND)=527.655 E(ANGL)=239.800 | | E(DIHE)=2249.569 E(IMPR)=92.542 E(VDW )=1308.145 E(ELEC)=-20828.288 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=29.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-16376.445 grad(E)=0.623 E(BOND)=527.645 E(ANGL)=239.791 | | E(DIHE)=2249.578 E(IMPR)=92.481 E(VDW )=1308.030 E(ELEC)=-20828.118 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=29.598 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16377.047 grad(E)=0.450 E(BOND)=527.626 E(ANGL)=239.566 | | E(DIHE)=2249.495 E(IMPR)=92.449 E(VDW )=1308.657 E(ELEC)=-20829.028 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=29.604 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-16377.114 grad(E)=0.589 E(BOND)=527.671 E(ANGL)=239.495 | | E(DIHE)=2249.458 E(IMPR)=92.548 E(VDW )=1308.951 E(ELEC)=-20829.446 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=29.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-16377.698 grad(E)=0.611 E(BOND)=528.017 E(ANGL)=239.172 | | E(DIHE)=2249.503 E(IMPR)=92.588 E(VDW )=1309.795 E(ELEC)=-20831.032 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=29.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-16377.699 grad(E)=0.591 E(BOND)=528.001 E(ANGL)=239.180 | | E(DIHE)=2249.501 E(IMPR)=92.575 E(VDW )=1309.768 E(ELEC)=-20830.981 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=29.646 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16378.289 grad(E)=0.499 E(BOND)=528.533 E(ANGL)=239.101 | | E(DIHE)=2249.470 E(IMPR)=92.535 E(VDW )=1310.736 E(ELEC)=-20832.982 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=29.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16378.290 grad(E)=0.510 E(BOND)=528.550 E(ANGL)=239.102 | | E(DIHE)=2249.469 E(IMPR)=92.542 E(VDW )=1310.760 E(ELEC)=-20833.031 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=29.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16378.796 grad(E)=0.536 E(BOND)=528.612 E(ANGL)=239.094 | | E(DIHE)=2249.427 E(IMPR)=92.466 E(VDW )=1311.567 E(ELEC)=-20834.337 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=29.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-16378.805 grad(E)=0.614 E(BOND)=528.639 E(ANGL)=239.103 | | E(DIHE)=2249.421 E(IMPR)=92.492 E(VDW )=1311.695 E(ELEC)=-20834.542 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=29.807 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16379.285 grad(E)=0.552 E(BOND)=528.534 E(ANGL)=239.041 | | E(DIHE)=2249.458 E(IMPR)=92.286 E(VDW )=1312.653 E(ELEC)=-20835.723 | | E(HARM)=0.000 E(CDIH)=4.573 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16379.287 grad(E)=0.514 E(BOND)=528.534 E(ANGL)=239.041 | | E(DIHE)=2249.455 E(IMPR)=92.279 E(VDW )=1312.590 E(ELEC)=-20835.646 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=29.888 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16379.784 grad(E)=0.363 E(BOND)=528.247 E(ANGL)=238.778 | | E(DIHE)=2249.526 E(IMPR)=92.271 E(VDW )=1313.200 E(ELEC)=-20836.298 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=29.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-16379.944 grad(E)=0.504 E(BOND)=528.077 E(ANGL)=238.592 | | E(DIHE)=2249.598 E(IMPR)=92.383 E(VDW )=1313.801 E(ELEC)=-20836.928 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=29.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-16380.448 grad(E)=0.731 E(BOND)=528.003 E(ANGL)=238.466 | | E(DIHE)=2249.678 E(IMPR)=92.487 E(VDW )=1314.896 E(ELEC)=-20838.530 | | E(HARM)=0.000 E(CDIH)=4.558 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-16380.470 grad(E)=0.601 E(BOND)=527.991 E(ANGL)=238.471 | | E(DIHE)=2249.663 E(IMPR)=92.408 E(VDW )=1314.706 E(ELEC)=-20838.257 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=29.989 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16380.879 grad(E)=0.676 E(BOND)=528.120 E(ANGL)=238.510 | | E(DIHE)=2249.653 E(IMPR)=92.449 E(VDW )=1315.640 E(ELEC)=-20839.799 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=30.002 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-16380.900 grad(E)=0.543 E(BOND)=528.079 E(ANGL)=238.491 | | E(DIHE)=2249.654 E(IMPR)=92.379 E(VDW )=1315.468 E(ELEC)=-20839.518 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=29.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16381.349 grad(E)=0.416 E(BOND)=528.140 E(ANGL)=238.460 | | E(DIHE)=2249.649 E(IMPR)=92.280 E(VDW )=1316.115 E(ELEC)=-20840.532 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=30.005 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-16381.387 grad(E)=0.536 E(BOND)=528.198 E(ANGL)=238.468 | | E(DIHE)=2249.649 E(IMPR)=92.317 E(VDW )=1316.368 E(ELEC)=-20840.925 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=30.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-16381.753 grad(E)=0.614 E(BOND)=528.225 E(ANGL)=238.351 | | E(DIHE)=2249.680 E(IMPR)=92.302 E(VDW )=1317.186 E(ELEC)=-20842.055 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=30.020 | | E(COUP)=0.000 E(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 =-16381.772 grad(E)=0.494 E(BOND)=528.204 E(ANGL)=238.362 | | E(DIHE)=2249.674 E(IMPR)=92.249 E(VDW )=1317.036 E(ELEC)=-20841.849 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=30.017 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16382.219 grad(E)=0.352 E(BOND)=528.135 E(ANGL)=238.243 | | E(DIHE)=2249.654 E(IMPR)=92.229 E(VDW )=1317.564 E(ELEC)=-20842.630 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=30.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-16382.286 grad(E)=0.470 E(BOND)=528.150 E(ANGL)=238.210 | | E(DIHE)=2249.645 E(IMPR)=92.304 E(VDW )=1317.865 E(ELEC)=-20843.068 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=30.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-16382.770 grad(E)=0.535 E(BOND)=528.350 E(ANGL)=238.326 | | E(DIHE)=2249.606 E(IMPR)=92.324 E(VDW )=1318.609 E(ELEC)=-20844.585 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=30.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-16382.770 grad(E)=0.555 E(BOND)=528.363 E(ANGL)=238.334 | | E(DIHE)=2249.605 E(IMPR)=92.334 E(VDW )=1318.638 E(ELEC)=-20844.643 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=30.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-16383.070 grad(E)=0.663 E(BOND)=528.806 E(ANGL)=238.576 | | E(DIHE)=2249.509 E(IMPR)=92.457 E(VDW )=1319.462 E(ELEC)=-20846.442 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=29.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-16383.121 grad(E)=0.461 E(BOND)=528.658 E(ANGL)=238.492 | | E(DIHE)=2249.535 E(IMPR)=92.337 E(VDW )=1319.232 E(ELEC)=-20845.945 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=30.006 | | E(COUP)=0.000 E(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 =-16383.499 grad(E)=0.329 E(BOND)=528.742 E(ANGL)=238.500 | | E(DIHE)=2249.521 E(IMPR)=92.354 E(VDW )=1319.609 E(ELEC)=-20846.767 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=29.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-16383.640 grad(E)=0.465 E(BOND)=528.923 E(ANGL)=238.565 | | E(DIHE)=2249.511 E(IMPR)=92.475 E(VDW )=1320.024 E(ELEC)=-20847.656 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=29.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0004 ----------------------- | Etotal =-16383.986 grad(E)=0.764 E(BOND)=528.845 E(ANGL)=238.499 | | E(DIHE)=2249.500 E(IMPR)=92.676 E(VDW )=1320.832 E(ELEC)=-20848.873 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=29.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-16384.029 grad(E)=0.562 E(BOND)=528.839 E(ANGL)=238.497 | | E(DIHE)=2249.502 E(IMPR)=92.547 E(VDW )=1320.628 E(ELEC)=-20848.570 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=29.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-16384.413 grad(E)=0.465 E(BOND)=528.699 E(ANGL)=238.548 | | E(DIHE)=2249.520 E(IMPR)=92.346 E(VDW )=1321.259 E(ELEC)=-20849.328 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=29.948 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16384.413 grad(E)=0.459 E(BOND)=528.700 E(ANGL)=238.547 | | E(DIHE)=2249.520 E(IMPR)=92.346 E(VDW )=1321.251 E(ELEC)=-20849.318 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=29.948 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16384.773 grad(E)=0.370 E(BOND)=528.585 E(ANGL)=238.632 | | E(DIHE)=2249.520 E(IMPR)=92.258 E(VDW )=1321.587 E(ELEC)=-20849.848 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=29.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-16384.835 grad(E)=0.523 E(BOND)=528.557 E(ANGL)=238.711 | | E(DIHE)=2249.521 E(IMPR)=92.286 E(VDW )=1321.797 E(ELEC)=-20850.173 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=29.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16385.112 grad(E)=0.647 E(BOND)=528.552 E(ANGL)=238.746 | | E(DIHE)=2249.526 E(IMPR)=92.489 E(VDW )=1322.334 E(ELEC)=-20851.208 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=29.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-16385.149 grad(E)=0.464 E(BOND)=528.535 E(ANGL)=238.725 | | E(DIHE)=2249.525 E(IMPR)=92.365 E(VDW )=1322.195 E(ELEC)=-20850.944 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=29.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16385.491 grad(E)=0.327 E(BOND)=528.489 E(ANGL)=238.613 | | E(DIHE)=2249.585 E(IMPR)=92.338 E(VDW )=1322.539 E(ELEC)=-20851.563 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=29.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-16385.574 grad(E)=0.439 E(BOND)=528.507 E(ANGL)=238.560 | | E(DIHE)=2249.635 E(IMPR)=92.404 E(VDW )=1322.813 E(ELEC)=-20852.049 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=29.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-16385.918 grad(E)=0.533 E(BOND)=528.343 E(ANGL)=238.596 | | E(DIHE)=2249.678 E(IMPR)=92.239 E(VDW )=1323.342 E(ELEC)=-20852.711 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=30.002 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-16385.923 grad(E)=0.470 E(BOND)=528.352 E(ANGL)=238.586 | | E(DIHE)=2249.672 E(IMPR)=92.231 E(VDW )=1323.281 E(ELEC)=-20852.636 | | E(HARM)=0.000 E(CDIH)=4.591 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16386.264 grad(E)=0.436 E(BOND)=528.213 E(ANGL)=238.713 | | E(DIHE)=2249.564 E(IMPR)=92.254 E(VDW )=1323.766 E(ELEC)=-20853.320 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=30.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-16386.264 grad(E)=0.425 E(BOND)=528.215 E(ANGL)=238.708 | | E(DIHE)=2249.566 E(IMPR)=92.249 E(VDW )=1323.753 E(ELEC)=-20853.303 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=30.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16386.626 grad(E)=0.331 E(BOND)=528.219 E(ANGL)=238.659 | | E(DIHE)=2249.561 E(IMPR)=92.179 E(VDW )=1324.143 E(ELEC)=-20853.899 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=30.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-16386.663 grad(E)=0.432 E(BOND)=528.255 E(ANGL)=238.660 | | E(DIHE)=2249.559 E(IMPR)=92.206 E(VDW )=1324.315 E(ELEC)=-20854.157 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=30.017 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-16386.911 grad(E)=0.718 E(BOND)=528.506 E(ANGL)=238.524 | | E(DIHE)=2249.655 E(IMPR)=92.297 E(VDW )=1324.879 E(ELEC)=-20855.323 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=30.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-16386.952 grad(E)=0.509 E(BOND)=528.418 E(ANGL)=238.548 | | E(DIHE)=2249.628 E(IMPR)=92.200 E(VDW )=1324.723 E(ELEC)=-20855.004 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=30.019 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16387.271 grad(E)=0.368 E(BOND)=528.644 E(ANGL)=238.514 | | E(DIHE)=2249.695 E(IMPR)=92.131 E(VDW )=1325.147 E(ELEC)=-20855.984 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=30.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-16387.274 grad(E)=0.403 E(BOND)=528.676 E(ANGL)=238.515 | | E(DIHE)=2249.702 E(IMPR)=92.142 E(VDW )=1325.195 E(ELEC)=-20856.094 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=30.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16387.557 grad(E)=0.312 E(BOND)=528.726 E(ANGL)=238.526 | | E(DIHE)=2249.672 E(IMPR)=92.115 E(VDW )=1325.457 E(ELEC)=-20856.595 | | E(HARM)=0.000 E(CDIH)=4.541 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-16387.611 grad(E)=0.439 E(BOND)=528.796 E(ANGL)=238.556 | | E(DIHE)=2249.652 E(IMPR)=92.164 E(VDW )=1325.633 E(ELEC)=-20856.925 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=29.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-16387.830 grad(E)=0.614 E(BOND)=528.853 E(ANGL)=238.493 | | E(DIHE)=2249.664 E(IMPR)=92.223 E(VDW )=1326.003 E(ELEC)=-20857.518 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=29.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-16387.860 grad(E)=0.443 E(BOND)=528.824 E(ANGL)=238.499 | | E(DIHE)=2249.661 E(IMPR)=92.147 E(VDW )=1325.906 E(ELEC)=-20857.365 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=29.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16388.176 grad(E)=0.313 E(BOND)=528.830 E(ANGL)=238.398 | | E(DIHE)=2249.795 E(IMPR)=92.007 E(VDW )=1326.165 E(ELEC)=-20857.839 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=29.964 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-16388.200 grad(E)=0.389 E(BOND)=528.857 E(ANGL)=238.376 | | E(DIHE)=2249.845 E(IMPR)=92.001 E(VDW )=1326.261 E(ELEC)=-20858.012 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=29.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-16388.522 grad(E)=0.355 E(BOND)=528.938 E(ANGL)=238.390 | | E(DIHE)=2249.934 E(IMPR)=91.940 E(VDW )=1326.488 E(ELEC)=-20858.682 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=29.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-16388.537 grad(E)=0.436 E(BOND)=528.978 E(ANGL)=238.406 | | E(DIHE)=2249.958 E(IMPR)=91.961 E(VDW )=1326.551 E(ELEC)=-20858.862 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=29.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-16388.765 grad(E)=0.571 E(BOND)=529.114 E(ANGL)=238.486 | | E(DIHE)=2249.965 E(IMPR)=92.010 E(VDW )=1326.815 E(ELEC)=-20859.555 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=29.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-16388.792 grad(E)=0.420 E(BOND)=529.066 E(ANGL)=238.457 | | E(DIHE)=2249.963 E(IMPR)=91.942 E(VDW )=1326.749 E(ELEC)=-20859.386 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=29.904 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16389.074 grad(E)=0.331 E(BOND)=529.019 E(ANGL)=238.400 | | E(DIHE)=2249.895 E(IMPR)=91.995 E(VDW )=1326.929 E(ELEC)=-20859.682 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=29.897 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-16389.088 grad(E)=0.403 E(BOND)=529.022 E(ANGL)=238.395 | | E(DIHE)=2249.877 E(IMPR)=92.044 E(VDW )=1326.980 E(ELEC)=-20859.764 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=29.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-16389.312 grad(E)=0.536 E(BOND)=528.785 E(ANGL)=238.186 | | E(DIHE)=2249.849 E(IMPR)=92.169 E(VDW )=1327.155 E(ELEC)=-20859.871 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=29.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-16389.321 grad(E)=0.440 E(BOND)=528.817 E(ANGL)=238.216 | | E(DIHE)=2249.853 E(IMPR)=92.116 E(VDW )=1327.125 E(ELEC)=-20859.853 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=29.915 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16389.604 grad(E)=0.325 E(BOND)=528.613 E(ANGL)=238.065 | | E(DIHE)=2249.849 E(IMPR)=92.039 E(VDW )=1327.268 E(ELEC)=-20859.942 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=29.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-16389.617 grad(E)=0.391 E(BOND)=528.574 E(ANGL)=238.035 | | E(DIHE)=2249.849 E(IMPR)=92.052 E(VDW )=1327.307 E(ELEC)=-20859.965 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=29.945 | | 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 | ------------------------------------------------------------------------------- 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. = 0.021, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 20 ========== set-i-atoms 14 ILE HB set-j-atoms 17 LYS HN R= 4.304 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.204 E(NOE)= 2.084 ========== spectrum 1 restraint 1316 ========== set-i-atoms 88 ARG HA set-j-atoms 88 ARG HD1 88 ARG HD2 R= 4.035 NOE= 0.00 (- 0.00/+ 3.81) Delta= -0.225 E(NOE)= 2.529 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 2 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 2 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.647 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.197 E(NOE)= 1.934 ========== spectrum 1 restraint 20 ========== set-i-atoms 14 ILE HB set-j-atoms 17 LYS HN R= 4.304 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.204 E(NOE)= 2.084 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 3.974 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.184 E(NOE)= 1.701 ========== spectrum 1 restraint 78 ========== set-i-atoms 56 LYS HN set-j-atoms 56 LYS HB1 R= 3.536 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.116 E(NOE)= 0.669 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.002 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.172 E(NOE)= 1.475 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.601 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.181 E(NOE)= 1.634 ========== spectrum 1 restraint 109 ========== set-i-atoms 33 PRO HB1 set-j-atoms 34 ALA HN R= 3.496 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.136 E(NOE)= 0.930 ========== spectrum 1 restraint 122 ========== set-i-atoms 93 TYR HB2 set-j-atoms 94 VAL HN R= 4.343 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.113 E(NOE)= 0.638 ========== spectrum 1 restraint 232 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD2 R= 4.573 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.153 E(NOE)= 1.168 ========== spectrum 1 restraint 237 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE1 R= 6.796 NOE= 0.00 (- 0.00/+ 6.60) Delta= -0.196 E(NOE)= 1.927 ========== spectrum 1 restraint 288 ========== set-i-atoms 85 ILE HB set-j-atoms 93 TYR HB2 R= 4.702 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.132 E(NOE)= 0.869 ========== spectrum 1 restraint 642 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB1 R= 3.747 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.137 E(NOE)= 0.940 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.405 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.175 E(NOE)= 1.536 ========== spectrum 1 restraint 696 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.149 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.199 E(NOE)= 1.981 ========== spectrum 1 restraint 1316 ========== set-i-atoms 88 ARG HA set-j-atoms 88 ARG HD1 88 ARG HD2 R= 4.035 NOE= 0.00 (- 0.00/+ 3.81) Delta= -0.225 E(NOE)= 2.529 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 15 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.1)= 15 of 1324 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 $RMS_NOE set to 0.212682E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.723 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.723069 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 N | 8 CA ) 1.400 1.458 -0.058 0.835 250.000 ( 33 C | 34 N ) 1.272 1.329 -0.057 0.826 250.000 ( 89 C | 90 N ) 1.268 1.329 -0.061 0.917 250.000 ( 93 C | 94 N ) 1.278 1.329 -0.051 0.644 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185814E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 8 CA | 8 CB | 8 HB2 ) 102.775 109.283 -6.509 0.645 50.000 ( 7 C | 8 N | 8 HN ) 124.753 119.249 5.505 0.461 50.000 ( 32 N | 32 CA | 32 C ) 116.340 111.140 5.201 2.060 250.000 ( 46 CB | 46 OG | 46 HG ) 104.493 109.497 -5.004 0.381 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.161 120.002 -5.840 0.520 50.000 ( 56 N | 56 CA | 56 C ) 104.123 111.140 -7.017 3.750 250.000 ( 56 CD | 56 CE | 56 HE1 ) 115.593 108.724 6.870 0.719 50.000 ( 56 CE | 56 NZ | 56 HZ3 ) 115.008 109.469 5.538 0.467 50.000 ( 68 N | 68 CA | 68 HA ) 98.675 108.051 -9.376 1.339 50.000 ( 68 N | 68 CA | 68 CB ) 115.727 110.476 5.250 2.099 250.000 ( 68 HA | 68 CA | 68 C ) 103.255 108.991 -5.737 0.501 50.000 ( 68 CB | 68 CA | 68 C ) 116.010 110.109 5.901 2.652 250.000 ( 72 CE | 72 NZ | 72 HZ2 ) 115.535 109.469 6.066 0.560 50.000 ( 85 CA | 85 CB | 85 HB ) 103.074 108.278 -5.203 0.412 50.000 ( 88 N | 88 CA | 88 HA ) 102.345 108.051 -5.705 0.496 50.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.095 120.002 -5.907 0.531 50.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.919 120.002 -5.082 0.393 50.000 ( 89 HN | 89 N | 89 CA ) 113.637 119.237 -5.599 0.478 50.000 ( 89 N | 89 CA | 89 C ) 105.859 111.140 -5.281 2.124 250.000 ( 90 CB | 90 CA | 90 C ) 115.967 110.109 5.858 2.613 250.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.824 120.002 -5.177 0.408 50.000 ( 89 C | 90 N | 90 HN ) 113.911 119.249 -5.337 0.434 50.000 ( 93 N | 93 CA | 93 C ) 105.538 111.140 -5.602 2.390 250.000 ( 93 CA | 93 CB | 93 HB1 ) 102.010 109.283 -7.273 0.806 50.000 ( 97 N | 97 CA | 97 C ) 105.336 111.140 -5.803 2.565 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.151 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.15099 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 173.395 180.000 6.605 1.329 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -174.472 180.000 -5.528 0.931 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 172.871 180.000 7.129 1.548 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 172.163 180.000 7.837 1.871 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -174.285 180.000 -5.715 0.995 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 166.857 180.000 13.143 5.262 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 173.871 180.000 6.129 1.144 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) 174.830 180.000 5.170 0.814 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 164.386 180.000 15.614 7.426 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 172.673 180.000 7.327 1.635 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -171.492 180.000 -8.508 2.205 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -172.113 180.000 -7.887 1.895 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 171.629 180.000 8.371 2.134 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -171.717 180.000 -8.283 2.090 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -168.565 180.000 -11.435 3.983 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.277 180.000 6.723 1.377 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 172.752 180.000 7.248 1.600 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.646 180.000 -6.354 1.230 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 173.928 180.000 6.072 1.123 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) 174.951 180.000 5.049 0.777 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -174.896 180.000 -5.104 0.793 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.092 180.000 5.908 1.063 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.993 180.000 -5.007 0.764 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 172.770 180.000 7.230 1.592 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -170.908 180.000 -9.092 2.518 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 169.701 180.000 10.299 3.231 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -171.575 180.000 -8.425 2.162 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 27 RMS deviation= 1.662 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.66211 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 27.0000 (real) X-PLOR> X-PLOR> if ($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 4623 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4623 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 180111 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3598.207 grad(E)=2.740 E(BOND)=58.835 E(ANGL)=200.182 | | E(DIHE)=449.970 E(IMPR)=92.052 E(VDW )=-492.247 E(ELEC)=-3941.530 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=29.945 | | 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 | ------------------------------------------------------------------------------- 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 4623 ASSFIL: file /u/volkman/at1g16640/9valid/9d/refined_input/refined_20.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4623 current= 0 HEAP: maximum use= 2409871 current use= 822672 X-PLOR: total CPU time= 853.8300 s X-PLOR: entry time at 10:24:10 28-Dec-04 X-PLOR: exit time at 10:38:23 28-Dec-04