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: 11-Sep-04 09:25:39 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_2.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_2.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_2.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_2.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/at3g51030/9valid/c84a/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:11-Sep-04 09:27:32 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(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/at3g51030/9valid/c84/analyzed_input/analyzed_2.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -278.351 COOR>REMARK E-NOE_restraints: 35.7455 COOR>REMARK E-CDIH_restraints: 2.63272 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.206797E-02 COOR>REMARK RMS-CDIH_restraints: 0.483309 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 2 23 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:10-Sep-04 16:22:23 created by user: COOR>ATOM 1 HA MET 1 2.392 -1.010 -1.455 1.00 0.00 COOR>ATOM 2 CB MET 1 1.173 0.488 -2.382 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:04:29 $ X-PLOR>!$RCSfile: waterrefine2.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 66.692000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.050000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 22.245000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -14.317000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 49.444000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.596000 X-PLOR>evaluate ($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= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2002(MAXA= 36000) NBOND= 2013(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 142(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2011(MAXA= 36000) NBOND= 2019(MAXB= 36000) NTHETA= 3625(MAXT= 36000) NGRP= 145(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2659(MAXA= 36000) NBOND= 2451(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 361(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2011(MAXA= 36000) NBOND= 2019(MAXB= 36000) NTHETA= 3625(MAXT= 36000) NGRP= 145(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2659(MAXA= 36000) NBOND= 2451(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 361(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2011(MAXA= 36000) NBOND= 2019(MAXB= 36000) NTHETA= 3625(MAXT= 36000) NGRP= 145(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2659(MAXA= 36000) NBOND= 2451(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 361(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2188(MAXA= 36000) NBOND= 2137(MAXB= 36000) NTHETA= 3684(MAXT= 36000) NGRP= 204(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2836(MAXA= 36000) NBOND= 2569(MAXB= 36000) NTHETA= 3900(MAXT= 36000) NGRP= 420(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2290(MAXA= 36000) NBOND= 2205(MAXB= 36000) NTHETA= 3718(MAXT= 36000) NGRP= 238(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2938(MAXA= 36000) NBOND= 2637(MAXB= 36000) NTHETA= 3934(MAXT= 36000) NGRP= 454(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2308(MAXA= 36000) NBOND= 2217(MAXB= 36000) NTHETA= 3724(MAXT= 36000) NGRP= 244(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2956(MAXA= 36000) NBOND= 2649(MAXB= 36000) NTHETA= 3940(MAXT= 36000) NGRP= 460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2308(MAXA= 36000) NBOND= 2217(MAXB= 36000) NTHETA= 3724(MAXT= 36000) NGRP= 244(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2956(MAXA= 36000) NBOND= 2649(MAXB= 36000) NTHETA= 3940(MAXT= 36000) NGRP= 460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2308(MAXA= 36000) NBOND= 2217(MAXB= 36000) NTHETA= 3724(MAXT= 36000) NGRP= 244(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2956(MAXA= 36000) NBOND= 2649(MAXB= 36000) NTHETA= 3940(MAXT= 36000) NGRP= 460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2542(MAXA= 36000) NBOND= 2373(MAXB= 36000) NTHETA= 3802(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3190(MAXA= 36000) NBOND= 2805(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 538(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 2973(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 622(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2854(MAXA= 36000) NBOND= 2581(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3502(MAXA= 36000) NBOND= 3013(MAXB= 36000) NTHETA= 4122(MAXT= 36000) NGRP= 642(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2857(MAXA= 36000) NBOND= 2583(MAXB= 36000) NTHETA= 3907(MAXT= 36000) NGRP= 427(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3505(MAXA= 36000) NBOND= 3015(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 643(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2875(MAXA= 36000) NBOND= 2595(MAXB= 36000) NTHETA= 3913(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3523(MAXA= 36000) NBOND= 3027(MAXB= 36000) NTHETA= 4129(MAXT= 36000) NGRP= 649(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2944(MAXA= 36000) NBOND= 2641(MAXB= 36000) NTHETA= 3936(MAXT= 36000) NGRP= 456(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3592(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 672(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2953(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3601(MAXA= 36000) NBOND= 3079(MAXB= 36000) NTHETA= 4155(MAXT= 36000) NGRP= 675(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2953(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3601(MAXA= 36000) NBOND= 3079(MAXB= 36000) NTHETA= 4155(MAXT= 36000) NGRP= 675(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2953(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3601(MAXA= 36000) NBOND= 3079(MAXB= 36000) NTHETA= 4155(MAXT= 36000) NGRP= 675(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2953(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3601(MAXA= 36000) NBOND= 3079(MAXB= 36000) NTHETA= 4155(MAXT= 36000) NGRP= 675(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2953(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3601(MAXA= 36000) NBOND= 3079(MAXB= 36000) NTHETA= 4155(MAXT= 36000) NGRP= 675(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2953(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3601(MAXA= 36000) NBOND= 3079(MAXB= 36000) NTHETA= 4155(MAXT= 36000) NGRP= 675(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2953(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3601(MAXA= 36000) NBOND= 3079(MAXB= 36000) NTHETA= 4155(MAXT= 36000) NGRP= 675(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3043(MAXA= 36000) NBOND= 2707(MAXB= 36000) NTHETA= 3969(MAXT= 36000) NGRP= 489(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3691(MAXA= 36000) NBOND= 3139(MAXB= 36000) NTHETA= 4185(MAXT= 36000) NGRP= 705(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3202(MAXA= 36000) NBOND= 2813(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 542(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3850(MAXA= 36000) NBOND= 3245(MAXB= 36000) NTHETA= 4238(MAXT= 36000) NGRP= 758(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3262(MAXA= 36000) NBOND= 2853(MAXB= 36000) NTHETA= 4042(MAXT= 36000) NGRP= 562(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3910(MAXA= 36000) NBOND= 3285(MAXB= 36000) NTHETA= 4258(MAXT= 36000) NGRP= 778(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3280(MAXA= 36000) NBOND= 2865(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 568(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3928(MAXA= 36000) NBOND= 3297(MAXB= 36000) NTHETA= 4264(MAXT= 36000) NGRP= 784(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3523(MAXA= 36000) NBOND= 3027(MAXB= 36000) NTHETA= 4129(MAXT= 36000) NGRP= 649(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4171(MAXA= 36000) NBOND= 3459(MAXB= 36000) NTHETA= 4345(MAXT= 36000) NGRP= 865(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3679(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 701(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4327(MAXA= 36000) NBOND= 3563(MAXB= 36000) NTHETA= 4397(MAXT= 36000) NGRP= 917(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3850(MAXA= 36000) NBOND= 3245(MAXB= 36000) NTHETA= 4238(MAXT= 36000) NGRP= 758(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4498(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4454(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3850(MAXA= 36000) NBOND= 3245(MAXB= 36000) NTHETA= 4238(MAXT= 36000) NGRP= 758(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4498(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4454(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3964(MAXA= 36000) NBOND= 3321(MAXB= 36000) NTHETA= 4276(MAXT= 36000) NGRP= 796(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4612(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4492(MAXT= 36000) NGRP= 1012(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4147(MAXA= 36000) NBOND= 3443(MAXB= 36000) NTHETA= 4337(MAXT= 36000) NGRP= 857(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4795(MAXA= 36000) NBOND= 3875(MAXB= 36000) NTHETA= 4553(MAXT= 36000) NGRP= 1073(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4261(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 4375(MAXT= 36000) NGRP= 895(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4909(MAXA= 36000) NBOND= 3951(MAXB= 36000) NTHETA= 4591(MAXT= 36000) NGRP= 1111(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4261(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 4375(MAXT= 36000) NGRP= 895(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4909(MAXA= 36000) NBOND= 3951(MAXB= 36000) NTHETA= 4591(MAXT= 36000) NGRP= 1111(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4261(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 4375(MAXT= 36000) NGRP= 895(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4909(MAXA= 36000) NBOND= 3951(MAXB= 36000) NTHETA= 4591(MAXT= 36000) NGRP= 1111(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4261(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 4375(MAXT= 36000) NGRP= 895(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4909(MAXA= 36000) NBOND= 3951(MAXB= 36000) NTHETA= 4591(MAXT= 36000) NGRP= 1111(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4261(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 4375(MAXT= 36000) NGRP= 895(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4909(MAXA= 36000) NBOND= 3951(MAXB= 36000) NTHETA= 4591(MAXT= 36000) NGRP= 1111(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4261(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 4375(MAXT= 36000) NGRP= 895(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4909(MAXA= 36000) NBOND= 3951(MAXB= 36000) NTHETA= 4591(MAXT= 36000) NGRP= 1111(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4402(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4422(MAXT= 36000) NGRP= 942(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5050(MAXA= 36000) NBOND= 4045(MAXB= 36000) NTHETA= 4638(MAXT= 36000) NGRP= 1158(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4573(MAXA= 36000) NBOND= 3727(MAXB= 36000) NTHETA= 4479(MAXT= 36000) NGRP= 999(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5221(MAXA= 36000) NBOND= 4159(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1215(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4615(MAXA= 36000) NBOND= 3755(MAXB= 36000) NTHETA= 4493(MAXT= 36000) NGRP= 1013(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5263(MAXA= 36000) NBOND= 4187(MAXB= 36000) NTHETA= 4709(MAXT= 36000) NGRP= 1229(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4615(MAXA= 36000) NBOND= 3755(MAXB= 36000) NTHETA= 4493(MAXT= 36000) NGRP= 1013(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5263(MAXA= 36000) NBOND= 4187(MAXB= 36000) NTHETA= 4709(MAXT= 36000) NGRP= 1229(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4783(MAXA= 36000) NBOND= 3867(MAXB= 36000) NTHETA= 4549(MAXT= 36000) NGRP= 1069(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5431(MAXA= 36000) NBOND= 4299(MAXB= 36000) NTHETA= 4765(MAXT= 36000) NGRP= 1285(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4810(MAXA= 36000) NBOND= 3885(MAXB= 36000) NTHETA= 4558(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5458(MAXA= 36000) NBOND= 4317(MAXB= 36000) NTHETA= 4774(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4972(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 4612(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5620(MAXA= 36000) NBOND= 4425(MAXB= 36000) NTHETA= 4828(MAXT= 36000) NGRP= 1348(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4972(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 4612(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5620(MAXA= 36000) NBOND= 4425(MAXB= 36000) NTHETA= 4828(MAXT= 36000) NGRP= 1348(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5158(MAXA= 36000) NBOND= 4117(MAXB= 36000) NTHETA= 4674(MAXT= 36000) NGRP= 1194(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5326(MAXA= 36000) NBOND= 4229(MAXB= 36000) NTHETA= 4730(MAXT= 36000) NGRP= 1250(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5974(MAXA= 36000) NBOND= 4661(MAXB= 36000) NTHETA= 4946(MAXT= 36000) NGRP= 1466(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5467(MAXA= 36000) NBOND= 4323(MAXB= 36000) NTHETA= 4777(MAXT= 36000) NGRP= 1297(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6115(MAXA= 36000) NBOND= 4755(MAXB= 36000) NTHETA= 4993(MAXT= 36000) NGRP= 1513(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5467(MAXA= 36000) NBOND= 4323(MAXB= 36000) NTHETA= 4777(MAXT= 36000) NGRP= 1297(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6115(MAXA= 36000) NBOND= 4755(MAXB= 36000) NTHETA= 4993(MAXT= 36000) NGRP= 1513(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5467(MAXA= 36000) NBOND= 4323(MAXB= 36000) NTHETA= 4777(MAXT= 36000) NGRP= 1297(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6115(MAXA= 36000) NBOND= 4755(MAXB= 36000) NTHETA= 4993(MAXT= 36000) NGRP= 1513(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5467(MAXA= 36000) NBOND= 4323(MAXB= 36000) NTHETA= 4777(MAXT= 36000) NGRP= 1297(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6115(MAXA= 36000) NBOND= 4755(MAXB= 36000) NTHETA= 4993(MAXT= 36000) NGRP= 1513(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5467(MAXA= 36000) NBOND= 4323(MAXB= 36000) NTHETA= 4777(MAXT= 36000) NGRP= 1297(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6115(MAXA= 36000) NBOND= 4755(MAXB= 36000) NTHETA= 4993(MAXT= 36000) NGRP= 1513(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5467(MAXA= 36000) NBOND= 4323(MAXB= 36000) NTHETA= 4777(MAXT= 36000) NGRP= 1297(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6115(MAXA= 36000) NBOND= 4755(MAXB= 36000) NTHETA= 4993(MAXT= 36000) NGRP= 1513(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5488(MAXA= 36000) NBOND= 4337(MAXB= 36000) NTHETA= 4784(MAXT= 36000) NGRP= 1304(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6136(MAXA= 36000) NBOND= 4769(MAXB= 36000) NTHETA= 5000(MAXT= 36000) NGRP= 1520(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5494(MAXA= 36000) NBOND= 4341(MAXB= 36000) NTHETA= 4786(MAXT= 36000) NGRP= 1306(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6142(MAXA= 36000) NBOND= 4773(MAXB= 36000) NTHETA= 5002(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5494(MAXA= 36000) NBOND= 4341(MAXB= 36000) NTHETA= 4786(MAXT= 36000) NGRP= 1306(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6142(MAXA= 36000) NBOND= 4773(MAXB= 36000) NTHETA= 5002(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5494(MAXA= 36000) NBOND= 4341(MAXB= 36000) NTHETA= 4786(MAXT= 36000) NGRP= 1306(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6142(MAXA= 36000) NBOND= 4773(MAXB= 36000) NTHETA= 5002(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5605(MAXA= 36000) NBOND= 4415(MAXB= 36000) NTHETA= 4823(MAXT= 36000) NGRP= 1343(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6253(MAXA= 36000) NBOND= 4847(MAXB= 36000) NTHETA= 5039(MAXT= 36000) NGRP= 1559(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5779(MAXA= 36000) NBOND= 4531(MAXB= 36000) NTHETA= 4881(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6427(MAXA= 36000) NBOND= 4963(MAXB= 36000) NTHETA= 5097(MAXT= 36000) NGRP= 1617(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5818(MAXA= 36000) NBOND= 4557(MAXB= 36000) NTHETA= 4894(MAXT= 36000) NGRP= 1414(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6466(MAXA= 36000) NBOND= 4989(MAXB= 36000) NTHETA= 5110(MAXT= 36000) NGRP= 1630(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5818(MAXA= 36000) NBOND= 4557(MAXB= 36000) NTHETA= 4894(MAXT= 36000) NGRP= 1414(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6466(MAXA= 36000) NBOND= 4989(MAXB= 36000) NTHETA= 5110(MAXT= 36000) NGRP= 1630(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5851(MAXA= 36000) NBOND= 4579(MAXB= 36000) NTHETA= 4905(MAXT= 36000) NGRP= 1425(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6499(MAXA= 36000) NBOND= 5011(MAXB= 36000) NTHETA= 5121(MAXT= 36000) NGRP= 1641(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4645(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5077(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5959(MAXA= 36000) NBOND= 4651(MAXB= 36000) NTHETA= 4941(MAXT= 36000) NGRP= 1461(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6607(MAXA= 36000) NBOND= 5083(MAXB= 36000) NTHETA= 5157(MAXT= 36000) NGRP= 1677(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5959(MAXA= 36000) NBOND= 4651(MAXB= 36000) NTHETA= 4941(MAXT= 36000) NGRP= 1461(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6607(MAXA= 36000) NBOND= 5083(MAXB= 36000) NTHETA= 5157(MAXT= 36000) NGRP= 1677(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5959(MAXA= 36000) NBOND= 4651(MAXB= 36000) NTHETA= 4941(MAXT= 36000) NGRP= 1461(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6607(MAXA= 36000) NBOND= 5083(MAXB= 36000) NTHETA= 5157(MAXT= 36000) NGRP= 1677(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5959(MAXA= 36000) NBOND= 4651(MAXB= 36000) NTHETA= 4941(MAXT= 36000) NGRP= 1461(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6607(MAXA= 36000) NBOND= 5083(MAXB= 36000) NTHETA= 5157(MAXT= 36000) NGRP= 1677(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5959(MAXA= 36000) NBOND= 4651(MAXB= 36000) NTHETA= 4941(MAXT= 36000) NGRP= 1461(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5959(MAXA= 36000) NBOND= 4651(MAXB= 36000) NTHETA= 4941(MAXT= 36000) NGRP= 1461(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5959 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/at3g51030/9valid/c84a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 25 and name HA ) (resid 25 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 25 and name HA ) (resid 25 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 28 and name HA ) (resid 28 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 28 and name HA ) (resid 28 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 30 and name HA ) (resid 30 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 30 and name HA ) (resid 30 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 31 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 31 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 37 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 37 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 39 and name HA ) (resid 39 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HA ) (resid 42 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 46 and name HA ) (resid 46 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 49 and name HA ) (resid 49 and name HB2 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 49 and name HA ) (resid 49 and name HB1 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 53 and name HA ) (resid 53 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 53 and name HA ) (resid 53 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HA ) (resid 56 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 69 and name HA ) (resid 69 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 69 and name HA ) (resid 69 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 77 and name HA ) (resid 77 and name HB ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 82 and name HA ) (resid 82 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 82 and name HA ) (resid 82 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 87 and name HA ) (resid 87 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 87 and name HA ) (resid 87 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 94 and name HA ) (resid 94 and name HB ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HA ) (resid 99 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HA ) (resid 99 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 100 and name HA ) (resid 100 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 100 and name HA ) (resid 100 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 104 and name HA ) (resid 104 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 104 and name HA ) (resid 104 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 108 and name HA ) (resid 108 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 112 and name HA ) (resid 112 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 112 and name HA ) (resid 112 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 121 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 123 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 123 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 121 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 17 and name HA ) (resid 17 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 112 and name HN ) (resid 112 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 112 and name HN ) (resid 112 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 37 and name HN ) (resid 37 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 16 and name HA1 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 16 and name HA2 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HN ) (resid 19 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 23 and name HB ) (resid 24 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 24 and name HA ) (resid 24 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 24 and name HA ) (resid 27 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 24 and name HA ) (resid 27 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 23 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 24 and name HA ) (resid 27 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 28 and name HA ) (resid 29 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 29 and name HN ) (resid 29 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 29 and name HN ) (resid 29 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 33 and name HN ) (resid 33 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 37 and name HN ) (resid 37 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 38 and name HN ) (resid 38 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 44 and name HA ) (resid 95 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 54 and name HN ) (resid 54 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 59 and name HA ) (resid 62 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 60 and name HA ) (resid 63 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 61 and name HA ) (resid 64 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 62 and name HN ) (resid 62 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 62 and name HN ) (resid 62 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HA ) (resid 66 and name HB# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 63 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 64 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 16 and name HN ) (resid 65 and name HA ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 62 and name HA ) (resid 65 and name HB# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 78 and name HN ) (resid 78 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 81 and name HN ) (resid 81 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 83 and name HB ) (resid 84 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 86 and name HN ) (resid 86 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 89 and name HN ) (resid 89 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 92 and name HN ) (resid 92 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 92 and name HN ) (resid 92 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 95 and name HN ) (resid 95 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 96 and name HA ) (resid 97 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 96 and name HN ) (resid 96 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 98 and name HA ) (resid 103 and name HA ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 102 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 104 and name HN ) (resid 104 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 104 and name HN ) (resid 104 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 105 and name HN ) (resid 105 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 96 and name HA ) (resid 106 and name HA ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HN ) (resid 106 and name HA ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 106 and name HA ) (resid 107 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 107 and name HN ) (resid 107 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 108 and name HN ) (resid 108 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 111 and name HN ) (resid 111 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 114 and name HN ) (resid 114 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 114 and name HB# ) (resid 115 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HB1 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HN ) (resid 115 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 116 and name HA ) (resid 119 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 116 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 117 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 118 and name HN ) (resid 118 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 116 and name HA ) (resid 119 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 119 and name HB ) (resid 120 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 119 and name HN ) (resid 119 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 120 and name HA ) (resid 123 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 121 and name HN ) (resid 121 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 118 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 118 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 121 and name HN ) (resid 121 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 121 and name HN ) (resid 121 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 120 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 120 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 98 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 72 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 96 and name HB1 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 114 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 94 and name HA ) (resid 108 and name HA ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 40 and name HA ) (resid 100 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 118 and name HB ) (resid 119 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 59 and name HA ) (resid 62 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 60 and name HA ) (resid 63 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 62 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 78 and name HB2 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 78 and name HB1 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 77 and name HA ) (resid 80 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 32 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HA ) (resid 19 and name HG12 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HA ) (resid 19 and name HG11 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 25 and name HA ) (resid 25 and name HG2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 25 and name HA ) (resid 25 and name HG1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 33 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 33 and name HA ) (resid 33 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 33 and name HB# ) (resid 33 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 38 and name HA ) (resid 38 and name HG2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HA ) (resid 63 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HB2 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HB1 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 65 and name HA ) (resid 65 and name HG2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 65 and name HA ) (resid 65 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 65 and name HB# ) (resid 65 and name HE# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 66 and name HA ) (resid 66 and name HD# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 66 and name HA ) (resid 66 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 66 and name HB# ) (resid 66 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 74 and name HA ) (resid 74 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 81 and name HA ) (resid 81 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 81 and name HA ) (resid 81 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 84 and name HA ) (resid 89 and name HG12 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HA ) (resid 99 and name HG1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HA ) (resid 99 and name HG2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HA ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 99 and name HA ) (resid 99 and name HD# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 102 and name HA ) (resid 102 and name HD# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 102 and name HA ) (resid 102 and name HE# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 102 and name HB# ) (resid 102 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 104 and name HA ) (resid 104 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 106 and name HA ) (resid 106 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 106 and name HB# ) (resid 106 and name HE# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 111 and name HA ) (resid 111 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 111 and name HA ) (resid 111 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 111 and name HA ) (resid 111 and name HG2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 111 and name HA ) (resid 111 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 112 and name HA ) (resid 112 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 112 and name HA ) (resid 112 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 116 and name HA ) (resid 116 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 119 and name HA ) (resid 119 and name HG12 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 119 and name HA ) (resid 119 and name HG11 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 121 and name HA ) (resid 121 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 121 and name HA ) (resid 121 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 123 and name HA ) (resid 123 and name HG ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 123 and name HB2 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 123 and name HB1 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 38 and name HA ) (resid 38 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 92 and name HA ) (resid 92 and name HG2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HA ) (resid 75 and name HB ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HD# ) (resid 75 and name HB ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 20 and name HA ) (resid 74 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 20 and name HA ) (resid 74 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HB ) (resid 72 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.880 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 11 and name HG1 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 17 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 83 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 29 and name HA ) (resid 29 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 30 and name HN ) (resid 30 and name HG1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 52 and name HB2 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 52 and name HB1 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 52 and name HD1 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 52 and name HD2 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 59 and name HE# ) (resid 115 and name HA ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB1 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 64 and name HA ) (resid 72 and name HZ ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 64 and name HA ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 65 and name HA ) (resid 65 and name HG1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 66 and name HN ) (resid 66 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 67 and name HA ) (resid 67 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 67 and name HA ) (resid 68 and name HD1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 67 and name HA ) (resid 68 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 70 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.910 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 41 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 43 and name HA ) (resid 73 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HN ) (resid 73 and name HG ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 79 and name HG# ) (resid 80 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 89 and name HN ) (resid 89 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 92 and name HA ) (resid 92 and name HG1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HN ) (resid 94 and name HB ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 96 and name HG1 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 41 and name HN ) (resid 98 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 98 and name HN ) (resid 98 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 103 and name HA ) (resid 103 and name HG12 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 103 and name HN ) (resid 103 and name HG12 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 103 and name HA ) (resid 103 and name HG11 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 79 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 111 and name HN ) (resid 111 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG12 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 119 and name HN ) (resid 119 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 120 and name HA ) (resid 123 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 116 and name HA ) (resid 116 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 116 and name HN ) (resid 116 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 34 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 41 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 71 and name HN ) (resid 71 and name HG ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 67 and name HG ) (resid 68 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 104 and name HB1 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 104 and name HG ) (resid 122 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 55 and name HD# ) (resid 112 and name HA ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HE# ) (resid 75 and name HB ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 94 and name HB ) (resid 94 and name HG1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 84 and name HA ) (resid 89 and name HB ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 84 and name HA ) (resid 89 and name HG11 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 93 and name HG2 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 93 and name HG1 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 67 and name HN ) (resid 68 and name HD1 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 43 and name HA ) (resid 73 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB1 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 92 and name HN ) (resid 92 and name HG2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 46 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 46 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG1 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG2 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 67 and name HB2 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 67 and name HB1 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HB ) (resid 19 and name HD1# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 19 and name HA ) (resid 19 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 73 and name HA ) (resid 73 and name HD1# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 73 and name HA ) (resid 73 and name HD2# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 77 and name HA ) (resid 77 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 98 and name HA ) (resid 98 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 98 and name HA ) (resid 98 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 103 and name HA ) (resid 103 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 103 and name HB ) (resid 103 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 104 and name HA ) (resid 104 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 104 and name HA ) (resid 104 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 115 and name HA ) (resid 115 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 115 and name HA ) (resid 115 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 119 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 119 and name HG2# ) (resid 119 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 123 and name HA ) (resid 123 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 123 and name HA ) (resid 123 and name HD2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 45 and name HD# ) (resid 77 and name HG2# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 77 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 18 and name HN ) (resid 18 and name HG1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 19 and name HG2# ) (resid 20 and name HN ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE22 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE21 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE22 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HA ) (resid 20 and name HB# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 56 and name HG2# ) (resid 110 and name HA ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HG2# ) (resid 57 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 34 and name HB# ) (resid 39 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG1# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 39 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 91 and name HB# ) (resid 92 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 40 and name HA ) (resid 40 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 40 and name HA ) (resid 40 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG2# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HB2 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 45 and name HB1 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 47 and name HB# ) (resid 50 and name HB# ) 0.000 0.000 6.320 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HA ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HD1# ) (resid 57 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HN ) (resid 56 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD1 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD2 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 61 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 81 and name HA ) (resid 84 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 18 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 17 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 87 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 89 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 89 and name HA ) (resid 89 and name HD1# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 93 and name HD2 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 93 and name HD1 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HB ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HB ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 94 and name HG2# ) (resid 95 and name HN ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 103 and name HG2# ) (resid 105 and name HN ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 103 and name HN ) (resid 103 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 103 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 104 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 105 and name HB1 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HE# ) 0.000 0.000 6.600 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 117 and name HA ) (resid 120 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 105 and name HB2 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HA ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HA ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 116 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 119 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 87 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HD1# ) (resid 95 and name HZ ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HD1# ) (resid 59 and name HD# ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 40 and name HD1# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 40 and name HD2# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HE# ) (resid 89 and name HD1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 89 and name HD1# ) (resid 90 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 87 and name HE3 ) (resid 103 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD2 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD1 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 64 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 87 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 53 and name HA ) (resid 56 and name HG2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 53 and name HA ) (resid 56 and name HD1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 46 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 6.230 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 64 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD1# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HE# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 49 and name HZ2 ) (resid 92 and name HE# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 47 and name HN ) (resid 92 and name HE# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HG1 ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 46 and name HA ) (resid 92 and name HE# ) 0.000 0.000 5.810 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB1 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HN ) (resid 73 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 59 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 23 and name HN ) (resid 26 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 24 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 23 and name HN ) (resid 27 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 26 and name HB ) (resid 27 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 26 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 23 and name HB ) (resid 25 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 25 and name HN ) (resid 25 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 27 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 41 and name HN ) (resid 98 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HN ) (resid 72 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 44 and name HN ) (resid 74 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HN ) (resid 95 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 46 and name HN ) (resid 76 and name HA ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 46 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 58 and name HA ) (resid 61 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HN ) (resid 64 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 41 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 71 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 43 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 21 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 20 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 74 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 107 and name HA ) (resid 108 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 47 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 82 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 87 and name HN ) (resid 87 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 85 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 92 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HN ) (resid 105 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HA ) (resid 98 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 98 and name HA ) (resid 99 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 101 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 100 and name HN ) (resid 101 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HA ) (resid 101 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 102 and name HA ) (resid 103 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 98 and name HA ) (resid 104 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 103 and name HA ) (resid 104 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 105 and name HA ) (resid 106 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 109 and name HA2 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 110 and name HA ) (resid 111 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 111 and name HA ) (resid 112 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 113 and name HN ) (resid 114 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 111 and name HA ) (resid 113 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HN ) (resid 116 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 116 and name HN ) (resid 117 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 113 and name HA ) (resid 116 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 119 and name HN ) (resid 120 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 121 and name HN ) (resid 122 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 122 and name HN ) (resid 123 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 123 and name HA ) (resid 124 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 123 and name HN ) (resid 123 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 119 and name HA ) (resid 122 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 122 and name HN ) (resid 122 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 122 and name HN ) (resid 122 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 118 and name HA ) (resid 121 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HB2 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 112 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HN ) (resid 115 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 105 and name HN ) (resid 105 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 109 and name HA1 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 111 and name HN ) (resid 111 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 112 and name HN ) (resid 112 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 112 and name HB2 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 112 and name HB1 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 114 and name HN ) (resid 114 and name HB# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 96 and name HB2 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 96 and name HN ) (resid 96 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 95 and name HN ) (resid 95 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 89 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 90 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 90 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 88 and name HN ) (resid 88 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 85 and name HN ) (resid 85 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 83 and name HN ) (resid 83 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 81 and name HN ) (resid 81 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 79 and name HN ) (resid 79 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 79 and name HN ) (resid 79 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 78 and name HN ) (resid 78 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 76 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 75 and name HN ) (resid 75 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 72 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 60 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 60 and name HA ) (resid 61 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HB ) (resid 57 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 47 and name HN ) (resid 50 and name HB# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 46 and name HN ) (resid 46 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 43 and name HN ) (resid 97 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 41 and name HB ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 40 and name HN ) (resid 70 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 34 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 32 and name HN ) (resid 32 and name HA ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 24 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 25 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 25 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 21 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 21 and name HN ) (resid 21 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 118 and name HN ) (resid 119 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 23 and name HN ) (resid 24 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 43 and name HN ) (resid 96 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 44 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 119 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 114 and name HB# ) (resid 117 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 77 and name HB ) (resid 78 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 35 and name HN ) (resid 36 and name HB# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 18 and name HN ) (resid 18 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 79 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 79 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 21 and name HN ) (resid 75 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 44 and name HA ) (resid 96 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 48 and name HA ) (resid 50 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 84 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 95 and name HN ) (resid 107 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 117 and name HB# ) (resid 118 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 46 and name HB ) (resid 47 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 94 and name HA ) (resid 109 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 18 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 84 and name HA ) (resid 87 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 123 and name HN ) (resid 123 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 80 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 60 and name HD# ) (resid 61 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 70 and name HN ) (resid 72 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 97 and name HD# ) (resid 107 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HD# ) (resid 105 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 122 and name HN ) (resid 122 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 123 and name HN ) (resid 123 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 116 and name HN ) (resid 116 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HG ) (resid 116 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 103 and name HN ) (resid 103 and name HG11 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 104 and name HN ) (resid 104 and name HG ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 104 and name HG ) (resid 105 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 112 and name HN ) (resid 112 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 112 and name HN ) (resid 112 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 113 and name HN ) (resid 114 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 114 and name HN ) (resid 114 and name HG# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 96 and name HG2 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 43 and name HB ) (resid 96 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 95 and name HN ) (resid 107 and name HB ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 89 and name HN ) (resid 89 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 81 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 68 and name HD2 ) (resid 69 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 68 and name HD1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 67 and name HN ) (resid 68 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 67 and name HN ) (resid 67 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 66 and name HN ) (resid 66 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 65 and name HN ) (resid 65 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 65 and name HN ) (resid 65 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HG ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 52 and name HG2 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 52 and name HG1 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 40 and name HG ) (resid 41 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 40 and name HN ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 30 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 33 and name HN ) (resid 33 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 33 and name HN ) (resid 33 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 119 and name HN ) (resid 119 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HN ) (resid 19 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HN ) (resid 19 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 44 and name HN ) (resid 60 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 115 and name HG ) (resid 117 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 98 and name HB# ) (resid 103 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HB ) (resid 74 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 11 and name HN ) (resid 11 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 11 and name HN ) (resid 11 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 11 and name HG2 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 14 and name HN ) (resid 14 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 15 and name HN ) (resid 15 and name HG# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 80 and name HN ) (resid 80 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 57 and name HN ) (resid 58 and name HD1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 57 and name HN ) (resid 58 and name HD2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 59 and name HE# ) (resid 116 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 27 and name HE1 ) (resid 87 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 94 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 91 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 114 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 116 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 115 and name HN ) (resid 115 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 115 and name HN ) (resid 115 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 103 and name HG2# ) (resid 104 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 104 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 106 and name HN ) (resid 118 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 75 and name HG2# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HD1# ) (resid 111 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 99 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 98 and name HN ) (resid 98 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 98 and name HN ) (resid 98 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 97 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 94 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 89 and name HG2# ) (resid 90 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 87 and name HN ) (resid 88 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 83 and name HG1# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 83 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 47 and name HB# ) (resid 77 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 73 and name HD2# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 73 and name HN ) (resid 73 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 73 and name HN ) (resid 73 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 71 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 64 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 56 and name HN ) (resid 110 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 47 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 46 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 45 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 47 and name HB# ) (resid 49 and name HE1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 47 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG1# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 41 and name HG1# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 41 and name HG2# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 34 and name HB# ) (resid 41 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 40 and name HN ) (resid 70 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 40 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE21 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 23 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 23 and name HG2# ) (resid 24 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 23 and name HN ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 119 and name HN ) (resid 120 and name HB# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 18 and name HG1# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 18 and name HG2# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 81 and name HN ) (resid 84 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 89 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 90 and name HN ) (resid 91 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 64 and name HB# ) (resid 72 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 73 and name HD1# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 77 and name HG2# ) (resid 78 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 18 and name HN ) (resid 18 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 18 and name HN ) (resid 64 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 60 and name HN ) (resid 61 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 71 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 46 and name HG2# ) (resid 75 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 83 and name HN ) (resid 84 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 27 and name HA ) (resid 27 and name HE3 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 21 and name HA ) (resid 22 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 24 and name HA ) (resid 27 and name HD1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HZ2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HE1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HE# ) (resid 89 and name HB ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB1 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB2 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HD# ) (resid 94 and name HB ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 44 and name HA ) (resid 45 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 49 and name HN ) (resid 49 and name HD1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 95 and name HE# ) (resid 107 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HD# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG11 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 59 and name HE# ) (resid 118 and name HB ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG12 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG11 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HB ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 60 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 9.650 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 60 and name HE# ) (resid 72 and name HD# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 60 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 70 and name HB ) (resid 72 and name HE# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 70 and name HB ) (resid 72 and name HZ ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 86 and name HN ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 87 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 44 and name HA ) (resid 95 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 95 and name HD# ) (resid 107 and name HB ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 119 and name HA ) (resid 122 and name HD2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HB ) (resid 60 and name HD# ) 0.000 0.000 7.310 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 63 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HZ ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 49 and name HA ) (resid 49 and name HD1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 87 and name HA ) (resid 87 and name HE3 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 118 and name HB ) (resid 122 and name HD2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HD# ) (resid 106 and name HA ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HD# ) (resid 46 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 104 and name HB2 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 55 and name HD# ) (resid 56 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 44 and name HN ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 56 and name HB ) (resid 95 and name HZ ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HB ) (resid 95 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 20 and name HB# ) (resid 22 and name HE1 ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 20 and name HB# ) (resid 22 and name HD2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 45 and name HD# ) (resid 89 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 45 and name HD# ) (resid 94 and name HG2# ) 0.000 0.000 8.150 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 45 and name HZ ) (resid 89 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 47 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 47 and name HB# ) (resid 49 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD2# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 64 and name HB# ) (resid 72 and name HD# ) 0.000 0.000 7.350 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 83 and name HG2# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 83 and name HG1# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 56 and name HG2# ) (resid 95 and name HZ ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 18 and name HG2# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 18 and name HG1# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD2# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 97 and name HD# ) (resid 118 and name HG2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 55 and name HD# ) (resid 110 and name HB# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 49 and name HZ3 ) (resid 92 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 11 and name HA ) (resid 11 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 18 and name HN ) (resid 18 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 18 and name HG# ) (resid 19 and name HN ) 0.000 0.000 4.560 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 18 and name HG# ) (resid 61 and name HA ) 0.000 0.000 5.360 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 18 and name HG# ) (resid 64 and name HB# ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 18 and name HG# ) (resid 72 and name HB# ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 18 and name HG# ) (resid 74 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HN ) (resid 19 and name HG1# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 19 and name HG1# ) (resid 20 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HG# ) 0.000 0.000 5.980 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE2# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 20 and name HA ) (resid 74 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 21 and name HN ) (resid 21 and name HB# ) 0.000 0.000 3.160 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 21 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 21 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 21 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 21 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 21 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 23 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 23 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 24 and name HN ) (resid 24 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 24 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.210 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 24 and name HA ) (resid 27 and name HB# ) 0.000 0.000 2.920 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 24 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 24 and name HB ) (resid 80 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 24 and name HG# ) (resid 25 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 24 and name HG# ) (resid 27 and name HD1 ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 24 and name HG# ) (resid 28 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 24 and name HG# ) (resid 28 and name HD2# ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 24 and name HG# ) (resid 80 and name HD# ) 0.000 0.000 8.300 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 24 and name HG# ) (resid 83 and name HG# ) 0.000 0.000 8.910 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 25 and name HN ) (resid 25 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 25 and name HA ) (resid 25 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 25 and name HA ) (resid 28 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 25 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 25 and name HB# ) (resid 25 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 26 and name HA ) (resid 29 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 27 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 27 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.970 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 27 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 27 and name HE3 ) (resid 43 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HB# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 27 and name HE3 ) (resid 75 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 27 and name HE1 ) (resid 31 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 27 and name HZ3 ) (resid 73 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 27 and name HZ3 ) (resid 75 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 27 and name HZ3 ) (resid 83 and name HG# ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 27 and name HH2 ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 27 and name HH2 ) (resid 43 and name HG# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 27 and name HH2 ) (resid 73 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 28 and name HN ) (resid 29 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 28 and name HA ) (resid 28 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 3.500 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 29 and name HN ) (resid 29 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 29 and name HA ) (resid 29 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 30 and name HN ) (resid 30 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 30 and name HA ) (resid 30 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 30 and name HB# ) (resid 31 and name HG ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 30 and name HB# ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 30 and name HG# ) (resid 31 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 31 and name HA ) (resid 31 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 31 and name HA ) (resid 31 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 31 and name HA ) (resid 73 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.020 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 31 and name HD# ) (resid 87 and name HZ2 ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 31 and name HD# ) (resid 87 and name HH2 ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 32 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 33 and name HN ) (resid 33 and name HG# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 33 and name HA ) (resid 33 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 33 and name HG# ) (resid 34 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 35 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 35 and name HB# ) (resid 36 and name HB# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 37 and name HA ) (resid 37 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.030 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 38 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 40 and name HN ) (resid 40 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 40 and name HA ) (resid 40 and name HD# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 40 and name HB# ) (resid 70 and name HG# ) 0.000 0.000 6.340 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 40 and name HG ) (resid 70 and name HG# ) 0.000 0.000 5.950 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 40 and name HD# ) (resid 41 and name HN ) 0.000 0.000 5.650 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 40 and name HD# ) (resid 42 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 40 and name HD# ) (resid 70 and name HG# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 40 and name HD# ) (resid 97 and name HD# ) 0.000 0.000 7.670 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 40 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 40 and name HD# ) (resid 99 and name HB# ) 0.000 0.000 5.450 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 40 and name HD# ) (resid 99 and name HE# ) 0.000 0.000 8.690 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 41 and name HA ) (resid 71 and name HB# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.700 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 41 and name HG# ) (resid 43 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 41 and name HG# ) (resid 71 and name HB# ) 0.000 0.000 6.850 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 41 and name HG# ) (resid 98 and name HN ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HN ) (resid 70 and name HG# ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG# ) (resid 60 and name HD# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG# ) (resid 60 and name HE# ) 0.000 0.000 9.560 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG# ) (resid 95 and name HB# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG# ) (resid 95 and name HD# ) 0.000 0.000 9.530 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG# ) (resid 97 and name HD# ) 0.000 0.000 8.720 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG# ) (resid 119 and name HG1# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 42 and name HG# ) (resid 119 and name HD1# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 43 and name HN ) (resid 96 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 43 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.380 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 43 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 43 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 43 and name HG# ) (resid 96 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 43 and name HG# ) (resid 96 and name HB# ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 44 and name HN ) (resid 73 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 44 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 44 and name HB# ) (resid 74 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 44 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 45 and name HB# ) (resid 77 and name HG2# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 45 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 45 and name HB# ) (resid 89 and name HD1# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 45 and name HB# ) (resid 94 and name HB ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 45 and name HD# ) (resid 75 and name HG# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 45 and name HE# ) (resid 75 and name HG# ) 0.000 0.000 8.630 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 46 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 46 and name HA ) (resid 92 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HB# ) 0.000 0.000 6.290 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 49 and name HN ) (resid 49 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 49 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 51 and name HN ) (resid 52 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 52 and name HB# ) (resid 55 and name HB# ) 0.000 0.000 5.870 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 4.450 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 54 and name HA ) (resid 54 and name HD# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 59 and name HA ) (resid 62 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 59 and name HD# ) (resid 115 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 7.360 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.210 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD# ) 0.000 0.000 7.300 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 60 and name HA ) (resid 63 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 60 and name HA ) (resid 63 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD# ) 0.000 0.000 7.450 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 60 and name HD# ) (resid 72 and name HB# ) 0.000 0.000 8.350 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 60 and name HE# ) (resid 72 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 62 and name HN ) (resid 63 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 62 and name HB# ) (resid 63 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 63 and name HA ) (resid 63 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 63 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.910 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 63 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HD# ) (resid 95 and name HB# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 65 and name HA ) (resid 65 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 67 and name HN ) (resid 67 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 67 and name HB# ) (resid 70 and name HB ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 67 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD2 ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD1 ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 67 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 10.220 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 67 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 8.640 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 67 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 69 and name HN ) (resid 70 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 69 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HG# ) 0.000 0.000 8.040 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 70 and name HG# ) (resid 71 and name HN ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 70 and name HG# ) (resid 72 and name HD# ) 0.000 0.000 9.430 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 70 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 9.000 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 70 and name HG# ) (resid 72 and name HZ ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 71 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 71 and name HD# ) (resid 72 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 72 and name HN ) (resid 73 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 72 and name HD# ) (resid 73 and name HD# ) 0.000 0.000 10.220 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 73 and name HN ) (resid 73 and name HD# ) 0.000 0.000 5.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 73 and name HA ) (resid 73 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 73 and name HB# ) (resid 74 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 73 and name HD# ) (resid 74 and name HN ) 0.000 0.000 5.750 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 74 and name HA ) (resid 74 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 74 and name HA ) (resid 74 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 74 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 75 and name HG# ) (resid 76 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 75 and name HG# ) (resid 77 and name HA ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 75 and name HG# ) (resid 80 and name HB# ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 76 and name HA ) (resid 76 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 76 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 76 and name HB# ) (resid 79 and name HB# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG# ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 78 and name HB# ) (resid 79 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 80 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 80 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 82 and name HN ) (resid 83 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 82 and name HA ) (resid 82 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 83 and name HN ) (resid 83 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 83 and name HA ) (resid 86 and name HB# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 83 and name HG# ) (resid 84 and name HN ) 0.000 0.000 5.620 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 83 and name HG# ) (resid 84 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 83 and name HG# ) (resid 84 and name HB# ) 0.000 0.000 9.120 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 83 and name HG# ) (resid 87 and name HD1 ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 83 and name HG# ) (resid 87 and name HE1 ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 84 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 5.950 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 86 and name HN ) (resid 86 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 86 and name HB# ) (resid 87 and name HD1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 87 and name HN ) (resid 87 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 87 and name HA ) (resid 87 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 87 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 87 and name HZ3 ) (resid 98 and name HD# ) 0.000 0.000 6.890 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 87 and name HZ2 ) (resid 98 and name HD# ) 0.000 0.000 7.660 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 89 and name HN ) (resid 89 and name HG1# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 89 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 90 and name HN ) (resid 90 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 90 and name HB# ) (resid 91 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 92 and name HN ) (resid 92 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 92 and name HN ) (resid 92 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 92 and name HA ) (resid 92 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 92 and name HB# ) (resid 93 and name HA ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 92 and name HB# ) (resid 93 and name HB# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 93 and name HB# ) (resid 95 and name HZ ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 93 and name HG# ) (resid 110 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 93 and name HD# ) (resid 109 and name HA# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 93 and name HD# ) (resid 110 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 95 and name HN ) (resid 95 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 95 and name HB# ) (resid 107 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 95 and name HB# ) (resid 107 and name HB ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 95 and name HB# ) (resid 107 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 95 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 95 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 95 and name HE# ) (resid 107 and name HG# ) 0.000 0.000 10.210 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 95 and name HE# ) (resid 115 and name HB# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 95 and name HZ ) (resid 115 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 96 and name HB# ) (resid 97 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG2# ) 0.000 0.000 5.980 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG1# ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HN ) (resid 97 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 97 and name HB# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HB# ) (resid 104 and name HB# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 97 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HB# ) (resid 105 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB# ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 97 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 98 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 98 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 98 and name HB# ) (resid 103 and name HG1# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 98 and name HD# ) (resid 103 and name HA ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 98 and name HD# ) (resid 103 and name HG1# ) 0.000 0.000 6.400 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HN ) (resid 104 and name HD# ) 0.000 0.000 6.060 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 99 and name HA ) (resid 99 and name HG# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 99 and name HB# ) (resid 99 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 99 and name HB# ) (resid 100 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 99 and name HB# ) (resid 104 and name HD# ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 99 and name HG# ) (resid 122 and name HE1 ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 100 and name HB# ) (resid 100 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 102 and name HN ) (resid 102 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 103 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 103 and name HN ) (resid 104 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 103 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 103 and name HG1# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 104 and name HN ) (resid 104 and name HB# ) 0.000 0.000 3.250 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 104 and name HN ) (resid 104 and name HD# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 104 and name HA ) (resid 104 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 104 and name HA ) (resid 104 and name HD# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 104 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 104 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 104 and name HD# ) (resid 105 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 104 and name HD# ) (resid 122 and name HE1 ) 0.000 0.000 7.540 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 105 and name HN ) (resid 105 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 105 and name HN ) (resid 106 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 105 and name HB# ) (resid 106 and name HN ) 0.000 0.000 3.200 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 105 and name HB# ) (resid 118 and name HG2# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 106 and name HN ) (resid 106 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 106 and name HN ) (resid 107 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 107 and name HG# ) (resid 108 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 107 and name HG# ) (resid 114 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 107 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 6.790 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 107 and name HG# ) (resid 114 and name HG# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 107 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.750 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 107 and name HG# ) (resid 115 and name HA ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 107 and name HG# ) (resid 118 and name HB ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 107 and name HG# ) (resid 118 and name HG2# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 108 and name HN ) (resid 108 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 108 and name HG# ) (resid 109 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 109 and name HA# ) (resid 110 and name HN ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 111 and name HN ) (resid 111 and name HB# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 111 and name HN ) (resid 111 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 111 and name HA ) (resid 111 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 111 and name HB# ) (resid 111 and name HD# ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 111 and name HB# ) (resid 111 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 111 and name HB# ) (resid 112 and name HN ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 111 and name HB# ) (resid 113 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 111 and name HB# ) (resid 114 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 111 and name HG# ) (resid 111 and name HD# ) 0.000 0.000 2.340 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 111 and name HG# ) (resid 114 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 112 and name HN ) (resid 112 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 112 and name HN ) (resid 112 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 112 and name HA ) (resid 112 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 112 and name HA ) (resid 115 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 112 and name HB# ) (resid 113 and name HN ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 113 and name HA ) (resid 116 and name HB# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 115 and name HN ) (resid 115 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 115 and name HA ) (resid 115 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 115 and name HB# ) (resid 116 and name HN ) 0.000 0.000 3.060 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HG ) (resid 116 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 115 and name HD# ) (resid 116 and name HA ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HD# ) (resid 116 and name HB# ) 0.000 0.000 7.800 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 115 and name HD# ) (resid 116 and name HG# ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HD# ) (resid 119 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 115 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 6.650 SELRPN: 6 atoms have been selected out of 5959 SELRPN: 3 atoms have been selected out of 5959 NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 116 and name HA ) (resid 116 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 116 and name HA ) (resid 116 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 116 and name HB# ) (resid 116 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 116 and name HB# ) (resid 117 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 116 and name HG# ) (resid 117 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 118 and name HA ) (resid 121 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 118 and name HB ) (resid 121 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD# ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HB# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 120 and name HA ) (resid 123 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 120 and name HA ) (resid 123 and name HD# ) 0.000 0.000 6.050 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 121 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 121 and name HA ) (resid 121 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 121 and name HB# ) (resid 121 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 121 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 122 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 122 and name HB# ) (resid 122 and name HE1 ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 123 and name HN ) (resid 123 and name HD# ) 0.000 0.000 7.540 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 6 atoms have been selected out of 5959 NOE>assign (resid 123 and name HA ) (resid 123 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 2 atoms have been selected out of 5959 NOE>assign (resid 50 and name SG ) (resid 53 and name SG ) 2.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 50 and name SG ) (resid 53 and name CB ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 NOE>assign (resid 50 and name CB ) (resid 53 and name SG ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5959 SELRPN: 1 atoms have been selected out of 5959 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/at3g51030/9valid/c84a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -97.9 18.3 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -100 19.9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 130.4 16.2 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -99.65 31.25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 134.6 28.1 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -61.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -40.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -70.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -63.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -44.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -63.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -40.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -65.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -37.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -64.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -39.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -63.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -63.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -43.4 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -66.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -38.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -65.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -69.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -32.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -22 26 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3999 atoms have been selected out of 5959 SELRPN: 3999 atoms have been selected out of 5959 SELRPN: 3999 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1960 atoms have been selected out of 5959 SELRPN: 1960 atoms have been selected out of 5959 SELRPN: 1960 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5959 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11997 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15047 exclusions, 5050 interactions(1-4) and 9997 GB exclusions NBONDS: found 564481 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11354.753 grad(E)=16.875 E(BOND)=330.616 E(ANGL)=105.344 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1147.557 E(ELEC)=-13902.952 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11444.794 grad(E)=15.958 E(BOND)=334.591 E(ANGL)=111.296 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1139.178 E(ELEC)=-13994.541 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11606.936 grad(E)=15.394 E(BOND)=433.109 E(ANGL)=254.705 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1106.766 E(ELEC)=-14366.197 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11788.051 grad(E)=14.616 E(BOND)=568.292 E(ANGL)=170.621 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1084.860 E(ELEC)=-14576.506 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11869.587 grad(E)=14.829 E(BOND)=828.940 E(ANGL)=116.346 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1060.229 E(ELEC)=-14839.783 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12121.207 grad(E)=14.561 E(BOND)=874.144 E(ANGL)=118.884 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1061.734 E(ELEC)=-15140.650 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12282.885 grad(E)=15.750 E(BOND)=1204.192 E(ANGL)=140.956 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1080.210 E(ELEC)=-15672.925 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12678.154 grad(E)=17.788 E(BOND)=1041.992 E(ANGL)=213.326 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1142.180 E(ELEC)=-16040.333 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12679.213 grad(E)=17.464 E(BOND)=1042.682 E(ANGL)=198.653 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1137.550 E(ELEC)=-16022.778 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13127.047 grad(E)=15.861 E(BOND)=991.354 E(ANGL)=179.836 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1191.152 E(ELEC)=-16454.071 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13127.259 grad(E)=15.936 E(BOND)=993.393 E(ANGL)=184.980 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1193.076 E(ELEC)=-16463.390 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13282.522 grad(E)=15.253 E(BOND)=722.794 E(ANGL)=166.426 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1186.766 E(ELEC)=-16323.190 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13296.977 grad(E)=14.568 E(BOND)=766.892 E(ANGL)=138.886 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1187.670 E(ELEC)=-16355.107 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13369.718 grad(E)=14.265 E(BOND)=677.306 E(ANGL)=120.520 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1185.457 E(ELEC)=-16317.682 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13391.390 grad(E)=14.552 E(BOND)=617.686 E(ANGL)=125.598 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1183.917 E(ELEC)=-16283.273 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13461.334 grad(E)=14.835 E(BOND)=545.178 E(ANGL)=222.928 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1162.776 E(ELEC)=-16356.898 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13465.716 grad(E)=14.515 E(BOND)=555.844 E(ANGL)=189.770 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1166.504 E(ELEC)=-16342.517 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13578.460 grad(E)=14.406 E(BOND)=509.962 E(ANGL)=185.499 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1155.085 E(ELEC)=-16393.688 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-13697.075 grad(E)=15.253 E(BOND)=527.058 E(ANGL)=191.514 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1141.741 E(ELEC)=-16522.070 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13923.844 grad(E)=15.713 E(BOND)=716.998 E(ANGL)=169.537 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1109.503 E(ELEC)=-16884.564 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13924.020 grad(E)=15.648 E(BOND)=708.854 E(ANGL)=167.299 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1109.850 E(ELEC)=-16874.705 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564731 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14037.408 grad(E)=15.179 E(BOND)=991.768 E(ANGL)=160.354 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1069.655 E(ELEC)=-17223.867 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-14075.112 grad(E)=14.332 E(BOND)=863.320 E(ANGL)=123.623 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1080.680 E(ELEC)=-17107.417 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14123.136 grad(E)=14.162 E(BOND)=804.157 E(ANGL)=124.199 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1075.824 E(ELEC)=-17091.997 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-14147.153 grad(E)=14.342 E(BOND)=756.507 E(ANGL)=133.160 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1069.663 E(ELEC)=-17071.165 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-14206.257 grad(E)=14.900 E(BOND)=659.490 E(ANGL)=169.910 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1073.458 E(ELEC)=-17073.797 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-14208.758 grad(E)=14.618 E(BOND)=672.471 E(ANGL)=154.887 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1072.487 E(ELEC)=-17073.284 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-14299.575 grad(E)=14.488 E(BOND)=630.803 E(ANGL)=159.895 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1086.960 E(ELEC)=-17141.914 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-14325.254 grad(E)=14.870 E(BOND)=628.829 E(ANGL)=183.238 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1107.487 E(ELEC)=-17209.490 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14377.791 grad(E)=15.310 E(BOND)=618.926 E(ANGL)=172.556 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1122.727 E(ELEC)=-17256.682 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-14399.901 grad(E)=14.380 E(BOND)=616.801 E(ANGL)=141.686 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1116.547 E(ELEC)=-17239.616 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14463.778 grad(E)=14.164 E(BOND)=636.329 E(ANGL)=133.797 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1122.246 E(ELEC)=-17320.833 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-14521.122 grad(E)=14.717 E(BOND)=758.115 E(ANGL)=153.299 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1144.843 E(ELEC)=-17542.061 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-14525.721 grad(E)=14.417 E(BOND)=724.012 E(ANGL)=142.048 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1139.248 E(ELEC)=-17495.711 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565339 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-14589.333 grad(E)=15.054 E(BOND)=890.571 E(ANGL)=170.039 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1184.336 E(ELEC)=-17798.960 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-14603.500 grad(E)=14.493 E(BOND)=823.693 E(ANGL)=145.911 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1167.637 E(ELEC)=-17705.423 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-14703.033 grad(E)=14.308 E(BOND)=776.945 E(ANGL)=130.362 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1206.566 E(ELEC)=-17781.587 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-14710.268 grad(E)=14.568 E(BOND)=772.779 E(ANGL)=138.291 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1223.404 E(ELEC)=-17809.424 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-14760.221 grad(E)=14.924 E(BOND)=751.415 E(ANGL)=179.405 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1298.289 E(ELEC)=-17954.012 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-14783.566 grad(E)=14.320 E(BOND)=742.233 E(ANGL)=143.997 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1269.072 E(ELEC)=-17903.550 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5959 X-PLOR> vector do (refx=x) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5959 SELRPN: 0 atoms have been selected out of 5959 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17877 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15047 exclusions, 5050 interactions(1-4) and 9997 GB exclusions NBONDS: found 565599 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 =-14783.566 grad(E)=14.320 E(BOND)=742.233 E(ANGL)=143.997 | | E(DIHE)=926.018 E(IMPR)=0.286 E(VDW )=1269.072 E(ELEC)=-17903.550 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14773.964 grad(E)=14.013 E(BOND)=730.581 E(ANGL)=143.095 | | E(DIHE)=925.969 E(IMPR)=24.074 E(VDW )=1267.508 E(ELEC)=-17903.477 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=35.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14785.714 grad(E)=14.281 E(BOND)=740.468 E(ANGL)=143.861 | | E(DIHE)=926.010 E(IMPR)=0.285 E(VDW )=1268.837 E(ELEC)=-17903.539 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=35.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14768.004 grad(E)=14.125 E(BOND)=735.503 E(ANGL)=143.476 | | E(DIHE)=925.990 E(IMPR)=24.038 E(VDW )=1268.172 E(ELEC)=-17903.508 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=35.709 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14786.101 grad(E)=14.274 E(BOND)=740.150 E(ANGL)=143.836 | | E(DIHE)=926.009 E(IMPR)=0.285 E(VDW )=1268.794 E(ELEC)=-17903.537 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=35.734 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14765.199 grad(E)=14.177 E(BOND)=737.822 E(ANGL)=143.656 | | E(DIHE)=925.999 E(IMPR)=24.021 E(VDW )=1268.483 E(ELEC)=-17903.522 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=35.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14786.186 grad(E)=14.272 E(BOND)=740.080 E(ANGL)=143.831 | | E(DIHE)=926.009 E(IMPR)=0.285 E(VDW )=1268.785 E(ELEC)=-17903.536 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=35.734 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.834 grad(E)=14.202 E(BOND)=738.950 E(ANGL)=143.743 | | E(DIHE)=926.004 E(IMPR)=24.012 E(VDW )=1268.634 E(ELEC)=-17903.529 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14786.206 grad(E)=14.272 E(BOND)=740.063 E(ANGL)=143.829 | | E(DIHE)=926.009 E(IMPR)=0.285 E(VDW )=1268.783 E(ELEC)=-17903.536 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=35.734 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14786.884 grad(E)=14.259 E(BOND)=739.506 E(ANGL)=143.786 | | E(DIHE)=926.006 E(IMPR)=0.285 E(VDW )=1268.708 E(ELEC)=-17903.533 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=35.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.223 grad(E)=14.253 E(BOND)=739.228 E(ANGL)=143.764 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.671 E(ELEC)=-17903.531 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=35.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.392 grad(E)=14.250 E(BOND)=739.089 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.750 grad(E)=14.204 E(BOND)=739.019 E(ANGL)=143.748 | | E(DIHE)=926.004 E(IMPR)=24.012 E(VDW )=1268.643 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.392 grad(E)=14.250 E(BOND)=739.089 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.708 grad(E)=14.205 E(BOND)=739.054 E(ANGL)=143.751 | | E(DIHE)=926.005 E(IMPR)=24.012 E(VDW )=1268.648 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.392 grad(E)=14.250 E(BOND)=739.089 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.687 grad(E)=14.205 E(BOND)=739.071 E(ANGL)=143.752 | | E(DIHE)=926.005 E(IMPR)=24.012 E(VDW )=1268.650 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.392 grad(E)=14.250 E(BOND)=739.089 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.676 grad(E)=14.205 E(BOND)=739.080 E(ANGL)=143.753 | | E(DIHE)=926.005 E(IMPR)=24.011 E(VDW )=1268.651 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.392 grad(E)=14.250 E(BOND)=739.089 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.671 grad(E)=14.205 E(BOND)=739.084 E(ANGL)=143.753 | | E(DIHE)=926.005 E(IMPR)=24.011 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.392 grad(E)=14.250 E(BOND)=739.089 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.393 grad(E)=14.250 E(BOND)=739.088 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.670 grad(E)=14.205 E(BOND)=739.085 E(ANGL)=143.753 | | E(DIHE)=926.005 E(IMPR)=24.011 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.669 grad(E)=14.205 E(BOND)=739.086 E(ANGL)=143.753 | | E(DIHE)=926.005 E(IMPR)=24.011 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.669 grad(E)=14.205 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=24.011 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.669 grad(E)=14.205 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=24.011 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.669 grad(E)=14.205 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=24.011 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.669 grad(E)=14.205 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=24.011 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17877 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14777.700 grad(E)=13.944 E(BOND)=727.502 E(ANGL)=142.856 | | E(DIHE)=925.956 E(IMPR)=24.097 E(VDW )=1267.086 E(ELEC)=-17903.459 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=35.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14765.781 grad(E)=14.166 E(BOND)=737.341 E(ANGL)=143.618 | | E(DIHE)=925.997 E(IMPR)=24.024 E(VDW )=1268.418 E(ELEC)=-17903.520 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=35.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.716 grad(E)=14.205 E(BOND)=739.047 E(ANGL)=143.750 | | E(DIHE)=926.005 E(IMPR)=24.012 E(VDW )=1268.647 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.669 grad(E)=14.206 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=24.011 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.669 grad(E)=14.206 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=24.011 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.669 grad(E)=14.206 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=24.011 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.669 grad(E)=14.206 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=24.011 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.669 grad(E)=14.206 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=24.011 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.669 grad(E)=14.206 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=24.011 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.669 grad(E)=14.206 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=24.011 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.669 grad(E)=14.206 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=24.011 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81641 4.94278 25.50817 velocity [A/ps] : 0.00735 -0.01224 0.00718 ang. mom. [amu A/ps] : -50456.20133-123213.24419 55315.03490 kin. ener. [Kcal/mol] : 0.09096 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81641 4.94278 25.50817 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)=-13022.054 E(kin)=1765.341 temperature=99.386 | | Etotal =-14787.395 grad(E)=14.250 E(BOND)=739.086 E(ANGL)=143.754 | | E(DIHE)=926.005 E(IMPR)=0.285 E(VDW )=1268.652 E(ELEC)=-17903.530 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=35.728 | | 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 565541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12973.002 E(kin)=1782.397 temperature=100.346 | | Etotal =-14755.398 grad(E)=15.576 E(BOND)=843.656 E(ANGL)=568.881 | | E(DIHE)=888.541 E(IMPR)=63.516 E(VDW )=818.081 E(ELEC)=-18714.966 | | E(HARM)=751.149 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=22.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12870.632 E(kin)=1776.772 temperature=100.029 | | Etotal =-14647.404 grad(E)=15.086 E(BOND)=787.620 E(ANGL)=458.808 | | E(DIHE)=895.829 E(IMPR)=47.438 E(VDW )=837.776 E(ELEC)=-18356.404 | | E(HARM)=656.644 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=18.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.954 E(kin)=117.349 temperature=6.607 | | Etotal =126.628 grad(E)=1.215 E(BOND)=74.143 E(ANGL)=91.594 | | E(DIHE)=11.945 E(IMPR)=11.768 E(VDW )=132.997 E(ELEC)=267.512 | | E(HARM)=294.696 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=6.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13276.274 E(kin)=1815.041 temperature=102.184 | | Etotal =-15091.316 grad(E)=14.879 E(BOND)=663.881 E(ANGL)=584.417 | | E(DIHE)=876.412 E(IMPR)=78.198 E(VDW )=824.976 E(ELEC)=-18904.527 | | E(HARM)=754.917 E(CDIH)=10.002 E(NCS )=0.000 E(NOE )=20.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13147.632 E(kin)=1827.338 temperature=102.876 | | Etotal =-14974.970 grad(E)=14.493 E(BOND)=754.854 E(ANGL)=536.974 | | E(DIHE)=877.730 E(IMPR)=79.771 E(VDW )=820.499 E(ELEC)=-18874.089 | | E(HARM)=801.354 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=22.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.198 E(kin)=73.505 temperature=4.138 | | Etotal =89.636 grad(E)=0.843 E(BOND)=63.689 E(ANGL)=39.141 | | E(DIHE)=3.718 E(IMPR)=4.920 E(VDW )=12.826 E(ELEC)=85.674 | | E(HARM)=31.856 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=2.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13009.132 E(kin)=1802.055 temperature=101.453 | | Etotal =-14811.187 grad(E)=14.790 E(BOND)=771.237 E(ANGL)=497.891 | | E(DIHE)=886.779 E(IMPR)=63.605 E(VDW )=829.137 E(ELEC)=-18615.246 | | E(HARM)=728.999 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=20.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.454 E(kin)=101.124 temperature=5.693 | | Etotal =197.128 grad(E)=1.087 E(BOND)=71.029 E(ANGL)=80.549 | | E(DIHE)=12.655 E(IMPR)=18.512 E(VDW )=94.874 E(ELEC)=326.268 | | E(HARM)=221.733 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=5.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13369.045 E(kin)=1810.380 temperature=101.921 | | Etotal =-15179.425 grad(E)=13.633 E(BOND)=757.653 E(ANGL)=438.771 | | E(DIHE)=881.563 E(IMPR)=60.456 E(VDW )=835.498 E(ELEC)=-18897.464 | | E(HARM)=725.066 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=15.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13357.006 E(kin)=1791.090 temperature=100.835 | | Etotal =-15148.096 grad(E)=13.952 E(BOND)=732.040 E(ANGL)=489.716 | | E(DIHE)=877.614 E(IMPR)=73.731 E(VDW )=824.369 E(ELEC)=-18898.095 | | E(HARM)=728.289 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=18.440 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.184 E(kin)=68.626 temperature=3.864 | | Etotal =66.172 grad(E)=0.848 E(BOND)=65.387 E(ANGL)=33.406 | | E(DIHE)=1.947 E(IMPR)=5.415 E(VDW )=9.297 E(ELEC)=46.854 | | E(HARM)=13.417 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=1.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13125.090 E(kin)=1798.400 temperature=101.247 | | Etotal =-14923.490 grad(E)=14.510 E(BOND)=758.172 E(ANGL)=495.166 | | E(DIHE)=883.724 E(IMPR)=66.980 E(VDW )=827.548 E(ELEC)=-18709.529 | | E(HARM)=728.762 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=19.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.203 E(kin)=91.728 temperature=5.164 | | Etotal =229.325 grad(E)=1.088 E(BOND)=71.624 E(ANGL)=68.646 | | E(DIHE)=11.256 E(IMPR)=16.156 E(VDW )=77.682 E(ELEC)=299.128 | | E(HARM)=181.211 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=4.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13429.286 E(kin)=1733.447 temperature=97.590 | | Etotal =-15162.733 grad(E)=13.768 E(BOND)=794.123 E(ANGL)=455.586 | | E(DIHE)=895.495 E(IMPR)=64.076 E(VDW )=816.836 E(ELEC)=-18931.614 | | E(HARM)=715.741 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=22.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13401.489 E(kin)=1785.191 temperature=100.503 | | Etotal =-15186.679 grad(E)=13.823 E(BOND)=729.738 E(ANGL)=464.418 | | E(DIHE)=890.784 E(IMPR)=56.124 E(VDW )=822.511 E(ELEC)=-18893.707 | | E(HARM)=717.729 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=20.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.024 E(kin)=48.673 temperature=2.740 | | Etotal =47.467 grad(E)=0.533 E(BOND)=56.275 E(ANGL)=19.808 | | E(DIHE)=4.493 E(IMPR)=2.169 E(VDW )=17.518 E(ELEC)=41.325 | | E(HARM)=3.201 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=2.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13194.190 E(kin)=1795.097 temperature=101.061 | | Etotal =-14989.287 grad(E)=14.339 E(BOND)=751.063 E(ANGL)=487.479 | | E(DIHE)=885.489 E(IMPR)=64.266 E(VDW )=826.289 E(ELEC)=-18755.574 | | E(HARM)=726.004 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=19.983 | | 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 200 steps ----------------------- | E(kin)+E(total)=216.583 E(kin)=83.279 temperature=4.688 | | Etotal =230.203 grad(E)=1.023 E(BOND)=69.216 E(ANGL)=61.722 | | E(DIHE)=10.460 E(IMPR)=14.800 E(VDW )=67.878 E(ELEC)=271.837 | | E(HARM)=157.014 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=4.425 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81506 4.94683 25.51059 velocity [A/ps] : 0.00622 -0.00285 -0.00641 ang. mom. [amu A/ps] : -92701.92134 -15800.51214 -65598.60088 kin. ener. [Kcal/mol] : 0.03130 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81506 4.94683 25.51059 velocity [A/ps] : 0.02187 -0.00125 -0.00663 ang. mom. [amu A/ps] : 39592.95395-144963.21330 66.88611 kin. ener. [Kcal/mol] : 0.18644 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81506 4.94683 25.51059 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)=-12268.824 E(kin)=3609.649 temperature=203.217 | | Etotal =-15878.473 grad(E)=13.596 E(BOND)=794.123 E(ANGL)=455.586 | | E(DIHE)=895.495 E(IMPR)=64.076 E(VDW )=816.836 E(ELEC)=-18931.614 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=22.431 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10123.074 E(kin)=3288.150 temperature=185.117 | | Etotal =-13411.224 grad(E)=23.222 E(BOND)=1470.996 E(ANGL)=999.806 | | E(DIHE)=873.073 E(IMPR)=88.327 E(VDW )=698.295 E(ELEC)=-18787.678 | | E(HARM)=1210.358 E(CDIH)=7.725 E(NCS )=0.000 E(NOE )=27.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10967.774 E(kin)=3202.560 temperature=180.299 | | Etotal =-14170.334 grad(E)=20.678 E(BOND)=1225.404 E(ANGL)=831.170 | | E(DIHE)=885.691 E(IMPR)=77.683 E(VDW )=790.957 E(ELEC)=-18966.291 | | E(HARM)=952.368 E(CDIH)=6.463 E(NCS )=0.000 E(NOE )=26.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=689.017 E(kin)=229.867 temperature=12.941 | | Etotal =585.615 grad(E)=2.118 E(BOND)=141.573 E(ANGL)=121.550 | | E(DIHE)=6.659 E(IMPR)=8.661 E(VDW )=40.119 E(ELEC)=91.049 | | E(HARM)=432.859 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=2.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10261.313 E(kin)=3541.557 temperature=199.384 | | Etotal =-13802.870 grad(E)=22.901 E(BOND)=1194.200 E(ANGL)=1043.737 | | E(DIHE)=861.812 E(IMPR)=92.638 E(VDW )=835.349 E(ELEC)=-18947.699 | | E(HARM)=1080.701 E(CDIH)=11.936 E(NCS )=0.000 E(NOE )=24.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10164.513 E(kin)=3583.212 temperature=201.729 | | Etotal =-13747.725 grad(E)=22.017 E(BOND)=1304.340 E(ANGL)=949.625 | | E(DIHE)=866.840 E(IMPR)=90.171 E(VDW )=752.362 E(ELEC)=-18880.427 | | E(HARM)=1131.663 E(CDIH)=8.686 E(NCS )=0.000 E(NOE )=29.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.442 E(kin)=147.953 temperature=8.330 | | Etotal =151.663 grad(E)=1.275 E(BOND)=105.190 E(ANGL)=86.021 | | E(DIHE)=5.840 E(IMPR)=1.657 E(VDW )=56.956 E(ELEC)=101.252 | | E(HARM)=30.857 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=2.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10566.144 E(kin)=3392.886 temperature=191.014 | | Etotal =-13959.029 grad(E)=21.348 E(BOND)=1264.872 E(ANGL)=890.397 | | E(DIHE)=876.266 E(IMPR)=83.927 E(VDW )=771.660 E(ELEC)=-18923.359 | | E(HARM)=1042.015 E(CDIH)=7.575 E(NCS )=0.000 E(NOE )=27.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=632.378 E(kin)=271.272 temperature=15.272 | | Etotal =477.099 grad(E)=1.872 E(BOND)=130.812 E(ANGL)=120.809 | | E(DIHE)=11.316 E(IMPR)=8.825 E(VDW )=52.907 E(ELEC)=105.423 | | E(HARM)=319.681 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=2.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10181.731 E(kin)=3642.956 temperature=205.092 | | Etotal =-13824.687 grad(E)=21.359 E(BOND)=1327.069 E(ANGL)=865.256 | | E(DIHE)=872.441 E(IMPR)=81.792 E(VDW )=765.958 E(ELEC)=-18868.020 | | E(HARM)=1092.246 E(CDIH)=7.546 E(NCS )=0.000 E(NOE )=31.025 | | 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)=-10256.443 E(kin)=3541.330 temperature=199.371 | | Etotal =-13797.773 grad(E)=21.826 E(BOND)=1295.994 E(ANGL)=932.860 | | E(DIHE)=865.824 E(IMPR)=89.706 E(VDW )=801.210 E(ELEC)=-18866.167 | | E(HARM)=1045.106 E(CDIH)=8.091 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.349 E(kin)=132.297 temperature=7.448 | | Etotal =133.032 grad(E)=1.145 E(BOND)=88.760 E(ANGL)=62.716 | | E(DIHE)=2.890 E(IMPR)=3.181 E(VDW )=18.022 E(ELEC)=49.360 | | E(HARM)=33.847 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=2.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10462.910 E(kin)=3442.367 temperature=193.800 | | Etotal =-13905.277 grad(E)=21.507 E(BOND)=1275.246 E(ANGL)=904.551 | | E(DIHE)=872.785 E(IMPR)=85.853 E(VDW )=781.510 E(ELEC)=-18904.295 | | E(HARM)=1043.046 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=28.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=536.903 E(kin)=244.520 temperature=13.766 | | Etotal =404.260 grad(E)=1.681 E(BOND)=119.370 E(ANGL)=106.966 | | E(DIHE)=10.601 E(IMPR)=7.919 E(VDW )=46.566 E(ELEC)=94.596 | | E(HARM)=261.753 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=2.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10213.204 E(kin)=3448.984 temperature=194.172 | | Etotal =-13662.188 grad(E)=22.265 E(BOND)=1424.443 E(ANGL)=851.480 | | E(DIHE)=886.244 E(IMPR)=72.576 E(VDW )=873.532 E(ELEC)=-18801.283 | | E(HARM)=990.783 E(CDIH)=10.098 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10219.779 E(kin)=3555.225 temperature=200.153 | | Etotal =-13775.004 grad(E)=21.923 E(BOND)=1301.407 E(ANGL)=899.917 | | E(DIHE)=877.282 E(IMPR)=79.262 E(VDW )=764.818 E(ELEC)=-18814.549 | | E(HARM)=1081.584 E(CDIH)=8.427 E(NCS )=0.000 E(NOE )=26.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.446 E(kin)=91.360 temperature=5.143 | | Etotal =86.571 grad(E)=0.674 E(BOND)=74.934 E(ANGL)=46.896 | | E(DIHE)=3.591 E(IMPR)=2.346 E(VDW )=38.982 E(ELEC)=36.129 | | E(HARM)=37.323 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=2.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10402.128 E(kin)=3470.581 temperature=195.388 | | Etotal =-13872.709 grad(E)=21.611 E(BOND)=1281.786 E(ANGL)=903.393 | | E(DIHE)=873.910 E(IMPR)=84.205 E(VDW )=777.337 E(ELEC)=-18881.859 | | E(HARM)=1052.680 E(CDIH)=7.917 E(NCS )=0.000 E(NOE )=27.922 | | 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 200 steps ----------------------- | E(kin)+E(total)=476.812 E(kin)=222.075 temperature=12.502 | | Etotal =357.247 grad(E)=1.505 E(BOND)=110.539 E(ANGL)=95.578 | | E(DIHE)=9.555 E(IMPR)=7.520 E(VDW )=45.370 E(ELEC)=92.454 | | E(HARM)=228.063 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=2.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.80988 4.94571 25.50896 velocity [A/ps] : -0.03615 0.00481 0.01699 ang. mom. [amu A/ps] : 94962.46028 110007.91311-196414.45585 kin. ener. [Kcal/mol] : 0.57633 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.80988 4.94571 25.50896 velocity [A/ps] : -0.00386 0.01442 0.02224 ang. mom. [amu A/ps] : -19462.88181 -84913.12825-121228.87025 kin. ener. [Kcal/mol] : 0.25545 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.80988 4.94571 25.50896 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)=-9353.666 E(kin)=5299.305 temperature=298.342 | | Etotal =-14652.971 grad(E)=21.884 E(BOND)=1424.443 E(ANGL)=851.480 | | E(DIHE)=886.244 E(IMPR)=72.576 E(VDW )=873.532 E(ELEC)=-18801.283 | | E(HARM)=0.000 E(CDIH)=10.098 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 | ------------------------------------------------------------------------------- NBONDS: found 566594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6651.507 E(kin)=5199.256 temperature=292.710 | | Etotal =-11850.763 grad(E)=28.853 E(BOND)=2044.781 E(ANGL)=1374.588 | | E(DIHE)=867.668 E(IMPR)=104.834 E(VDW )=659.713 E(ELEC)=-18538.392 | | E(HARM)=1584.747 E(CDIH)=15.707 E(NCS )=0.000 E(NOE )=35.590 | | 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)=-7753.119 E(kin)=4887.987 temperature=275.186 | | Etotal =-12641.106 grad(E)=26.958 E(BOND)=1807.782 E(ANGL)=1239.062 | | E(DIHE)=876.164 E(IMPR)=90.841 E(VDW )=806.728 E(ELEC)=-18758.846 | | E(HARM)=1255.655 E(CDIH)=9.826 E(NCS )=0.000 E(NOE )=31.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=890.608 E(kin)=233.541 temperature=13.148 | | Etotal =763.454 grad(E)=1.549 E(BOND)=137.233 E(ANGL)=133.622 | | E(DIHE)=5.223 E(IMPR)=10.683 E(VDW )=96.668 E(ELEC)=120.244 | | E(HARM)=555.049 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=3.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6744.271 E(kin)=5265.907 temperature=296.462 | | Etotal =-12010.178 grad(E)=29.229 E(BOND)=1919.655 E(ANGL)=1416.854 | | E(DIHE)=852.995 E(IMPR)=103.101 E(VDW )=878.489 E(ELEC)=-18733.469 | | E(HARM)=1494.363 E(CDIH)=16.109 E(NCS )=0.000 E(NOE )=41.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6697.531 E(kin)=5346.224 temperature=300.984 | | Etotal =-12043.756 grad(E)=28.451 E(BOND)=1955.759 E(ANGL)=1355.164 | | E(DIHE)=861.187 E(IMPR)=104.927 E(VDW )=806.971 E(ELEC)=-18658.438 | | E(HARM)=1484.937 E(CDIH)=11.879 E(NCS )=0.000 E(NOE )=33.858 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.538 E(kin)=93.842 temperature=5.283 | | Etotal =94.907 grad(E)=0.693 E(BOND)=62.494 E(ANGL)=62.773 | | E(DIHE)=6.774 E(IMPR)=1.235 E(VDW )=79.775 E(ELEC)=96.418 | | E(HARM)=24.549 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=6.269 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7225.325 E(kin)=5117.105 temperature=288.085 | | Etotal =-12342.431 grad(E)=27.704 E(BOND)=1881.771 E(ANGL)=1297.113 | | E(DIHE)=868.676 E(IMPR)=97.884 E(VDW )=806.850 E(ELEC)=-18708.642 | | E(HARM)=1370.296 E(CDIH)=10.852 E(NCS )=0.000 E(NOE )=32.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=822.022 E(kin)=290.119 temperature=16.333 | | Etotal =620.598 grad(E)=1.413 E(BOND)=129.783 E(ANGL)=119.447 | | E(DIHE)=9.626 E(IMPR)=10.365 E(VDW )=88.625 E(ELEC)=119.992 | | E(HARM)=409.248 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=5.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6730.139 E(kin)=5326.817 temperature=299.891 | | Etotal =-12056.956 grad(E)=28.294 E(BOND)=1984.572 E(ANGL)=1335.221 | | E(DIHE)=862.503 E(IMPR)=101.710 E(VDW )=762.358 E(ELEC)=-18551.254 | | E(HARM)=1401.360 E(CDIH)=12.391 E(NCS )=0.000 E(NOE )=34.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6740.280 E(kin)=5327.028 temperature=299.903 | | Etotal =-12067.308 grad(E)=28.418 E(BOND)=1943.234 E(ANGL)=1338.486 | | E(DIHE)=857.996 E(IMPR)=99.089 E(VDW )=821.388 E(ELEC)=-18595.607 | | E(HARM)=1420.100 E(CDIH)=13.067 E(NCS )=0.000 E(NOE )=34.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.191 E(kin)=83.664 temperature=4.710 | | Etotal =83.017 grad(E)=0.676 E(BOND)=45.870 E(ANGL)=51.359 | | E(DIHE)=5.457 E(IMPR)=3.046 E(VDW )=40.340 E(ELEC)=91.245 | | E(HARM)=40.620 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=3.884 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7063.644 E(kin)=5187.080 temperature=292.024 | | Etotal =-12250.723 grad(E)=27.942 E(BOND)=1902.258 E(ANGL)=1310.904 | | E(DIHE)=865.116 E(IMPR)=98.286 E(VDW )=811.696 E(ELEC)=-18670.964 | | E(HARM)=1386.897 E(CDIH)=11.591 E(NCS )=0.000 E(NOE )=33.492 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=709.104 E(kin)=261.226 temperature=14.707 | | Etotal =525.242 grad(E)=1.264 E(BOND)=113.004 E(ANGL)=103.785 | | E(DIHE)=9.851 E(IMPR)=8.662 E(VDW )=76.326 E(ELEC)=123.342 | | E(HARM)=335.793 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=4.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6879.435 E(kin)=5395.050 temperature=303.732 | | Etotal =-12274.485 grad(E)=27.851 E(BOND)=1914.663 E(ANGL)=1240.185 | | E(DIHE)=889.857 E(IMPR)=90.281 E(VDW )=887.180 E(ELEC)=-18662.507 | | E(HARM)=1321.204 E(CDIH)=11.417 E(NCS )=0.000 E(NOE )=33.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6782.125 E(kin)=5355.446 temperature=301.503 | | Etotal =-12137.571 grad(E)=28.339 E(BOND)=1951.039 E(ANGL)=1321.113 | | E(DIHE)=874.419 E(IMPR)=97.292 E(VDW )=830.436 E(ELEC)=-18707.213 | | E(HARM)=1452.460 E(CDIH)=10.531 E(NCS )=0.000 E(NOE )=32.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.042 E(kin)=62.398 temperature=3.513 | | Etotal =87.155 grad(E)=0.535 E(BOND)=37.463 E(ANGL)=48.021 | | E(DIHE)=10.234 E(IMPR)=3.063 E(VDW )=39.196 E(ELEC)=66.790 | | E(HARM)=68.307 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=1.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6993.264 E(kin)=5229.171 temperature=294.394 | | Etotal =-12222.435 grad(E)=28.041 E(BOND)=1914.454 E(ANGL)=1313.456 | | E(DIHE)=867.442 E(IMPR)=98.037 E(VDW )=816.381 E(ELEC)=-18680.026 | | E(HARM)=1403.288 E(CDIH)=11.326 E(NCS )=0.000 E(NOE )=33.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=626.625 E(kin)=239.724 temperature=13.496 | | Etotal =459.575 grad(E)=1.140 E(BOND)=101.855 E(ANGL)=93.137 | | E(DIHE)=10.733 E(IMPR)=7.669 E(VDW )=69.420 E(ELEC)=113.011 | | E(HARM)=294.177 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=4.376 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81649 4.94936 25.50965 velocity [A/ps] : 0.01071 0.00441 0.00917 ang. mom. [amu A/ps] :-100586.21894 125725.52210 -13458.57985 kin. ener. [Kcal/mol] : 0.07772 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81649 4.94936 25.50965 velocity [A/ps] : 0.02087 -0.01878 0.00617 ang. mom. [amu A/ps] : -77918.73797-205096.93943 299142.71118 kin. ener. [Kcal/mol] : 0.29419 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81649 4.94936 25.50965 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)=-6403.187 E(kin)=7192.501 temperature=404.926 | | Etotal =-13595.689 grad(E)=27.399 E(BOND)=1914.663 E(ANGL)=1240.185 | | E(DIHE)=889.857 E(IMPR)=90.281 E(VDW )=887.180 E(ELEC)=-18662.507 | | E(HARM)=0.000 E(CDIH)=11.417 E(NCS )=0.000 E(NOE )=33.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3154.194 E(kin)=6852.362 temperature=385.777 | | Etotal =-10006.556 grad(E)=34.476 E(BOND)=2786.228 E(ANGL)=1816.340 | | E(DIHE)=863.694 E(IMPR)=125.572 E(VDW )=692.487 E(ELEC)=-18398.624 | | E(HARM)=2054.493 E(CDIH)=17.403 E(NCS )=0.000 E(NOE )=35.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4529.762 E(kin)=6570.772 temperature=369.924 | | Etotal =-11100.534 grad(E)=32.313 E(BOND)=2416.371 E(ANGL)=1651.872 | | E(DIHE)=869.687 E(IMPR)=104.433 E(VDW )=816.064 E(ELEC)=-18584.450 | | E(HARM)=1577.474 E(CDIH)=11.121 E(NCS )=0.000 E(NOE )=36.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1094.885 E(kin)=288.626 temperature=16.249 | | Etotal =973.809 grad(E)=1.740 E(BOND)=180.553 E(ANGL)=163.136 | | E(DIHE)=9.440 E(IMPR)=10.288 E(VDW )=86.088 E(ELEC)=114.219 | | E(HARM)=710.287 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=2.314 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3181.495 E(kin)=7013.444 temperature=394.845 | | Etotal =-10194.939 grad(E)=34.952 E(BOND)=2519.897 E(ANGL)=1961.033 | | E(DIHE)=845.147 E(IMPR)=125.562 E(VDW )=844.211 E(ELEC)=-18424.687 | | E(HARM)=1879.219 E(CDIH)=13.528 E(NCS )=0.000 E(NOE )=41.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3159.112 E(kin)=7115.743 temperature=400.605 | | Etotal =-10274.855 grad(E)=33.874 E(BOND)=2603.319 E(ANGL)=1810.043 | | E(DIHE)=857.220 E(IMPR)=120.799 E(VDW )=779.311 E(ELEC)=-18324.120 | | E(HARM)=1826.743 E(CDIH)=13.551 E(NCS )=0.000 E(NOE )=38.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.275 E(kin)=147.625 temperature=8.311 | | Etotal =148.591 grad(E)=1.061 E(BOND)=80.241 E(ANGL)=104.814 | | E(DIHE)=8.337 E(IMPR)=3.676 E(VDW )=42.240 E(ELEC)=57.794 | | E(HARM)=70.453 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=5.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3844.437 E(kin)=6843.258 temperature=385.264 | | Etotal =-10687.695 grad(E)=33.094 E(BOND)=2509.845 E(ANGL)=1730.957 | | E(DIHE)=863.454 E(IMPR)=112.616 E(VDW )=797.687 E(ELEC)=-18454.285 | | E(HARM)=1702.108 E(CDIH)=12.336 E(NCS )=0.000 E(NOE )=37.586 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1034.219 E(kin)=356.086 temperature=20.047 | | Etotal =809.708 grad(E)=1.639 E(BOND)=168.096 E(ANGL)=158.285 | | E(DIHE)=10.870 E(IMPR)=11.253 E(VDW )=70.252 E(ELEC)=158.543 | | E(HARM)=519.875 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=4.376 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3289.188 E(kin)=7105.026 temperature=400.001 | | Etotal =-10394.214 grad(E)=33.334 E(BOND)=2593.804 E(ANGL)=1732.612 | | E(DIHE)=877.368 E(IMPR)=117.118 E(VDW )=795.598 E(ELEC)=-18292.469 | | E(HARM)=1737.593 E(CDIH)=10.365 E(NCS )=0.000 E(NOE )=33.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3256.244 E(kin)=7122.593 temperature=400.990 | | Etotal =-10378.836 grad(E)=33.660 E(BOND)=2578.561 E(ANGL)=1796.371 | | E(DIHE)=864.485 E(IMPR)=119.583 E(VDW )=853.324 E(ELEC)=-18420.683 | | E(HARM)=1777.409 E(CDIH)=13.257 E(NCS )=0.000 E(NOE )=38.858 | | 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 50 steps ----------------------- | E(kin)+E(total)=57.561 E(kin)=135.677 temperature=7.638 | | Etotal =142.417 grad(E)=0.992 E(BOND)=68.440 E(ANGL)=89.749 | | E(DIHE)=9.094 E(IMPR)=4.327 E(VDW )=43.767 E(ELEC)=76.947 | | E(HARM)=57.584 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=4.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3648.373 E(kin)=6936.369 temperature=390.506 | | Etotal =-10584.742 grad(E)=33.282 E(BOND)=2532.751 E(ANGL)=1752.762 | | E(DIHE)=863.797 E(IMPR)=114.938 E(VDW )=816.233 E(ELEC)=-18443.085 | | E(HARM)=1727.208 E(CDIH)=12.643 E(NCS )=0.000 E(NOE )=38.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=889.416 E(kin)=328.644 temperature=18.502 | | Etotal =681.942 grad(E)=1.480 E(BOND)=146.452 E(ANGL)=142.613 | | E(DIHE)=10.324 E(IMPR)=10.072 E(VDW )=67.946 E(ELEC)=137.775 | | E(HARM)=427.253 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=4.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3341.147 E(kin)=7159.063 temperature=403.044 | | Etotal =-10500.210 grad(E)=32.954 E(BOND)=2601.565 E(ANGL)=1663.825 | | E(DIHE)=892.767 E(IMPR)=98.236 E(VDW )=906.240 E(ELEC)=-18411.201 | | E(HARM)=1691.424 E(CDIH)=14.910 E(NCS )=0.000 E(NOE )=42.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3264.554 E(kin)=7116.686 temperature=400.658 | | Etotal =-10381.240 grad(E)=33.615 E(BOND)=2583.053 E(ANGL)=1776.574 | | E(DIHE)=885.918 E(IMPR)=110.235 E(VDW )=826.584 E(ELEC)=-18393.258 | | E(HARM)=1781.792 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=36.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.405 E(kin)=105.721 temperature=5.952 | | Etotal =114.269 grad(E)=0.816 E(BOND)=72.165 E(ANGL)=81.860 | | E(DIHE)=5.039 E(IMPR)=3.721 E(VDW )=36.995 E(ELEC)=51.312 | | E(HARM)=43.719 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=3.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3552.418 E(kin)=6981.449 temperature=393.044 | | Etotal =-10533.867 grad(E)=33.366 E(BOND)=2545.326 E(ANGL)=1758.715 | | E(DIHE)=869.327 E(IMPR)=113.763 E(VDW )=818.821 E(ELEC)=-18430.628 | | E(HARM)=1740.854 E(CDIH)=12.429 E(NCS )=0.000 E(NOE )=37.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=788.150 E(kin)=299.827 temperature=16.880 | | Etotal =599.844 grad(E)=1.353 E(BOND)=133.651 E(ANGL)=130.520 | | E(DIHE)=13.343 E(IMPR)=9.149 E(VDW )=61.844 E(ELEC)=123.936 | | E(HARM)=371.410 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=4.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81695 4.95191 25.51149 velocity [A/ps] : 0.04011 -0.03372 -0.04433 ang. mom. [amu A/ps] : -87049.50459-183384.94056 170232.46017 kin. ener. [Kcal/mol] : 1.67761 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81695 4.95191 25.51149 velocity [A/ps] : -0.06775 -0.01980 0.02979 ang. mom. [amu A/ps] : -10518.08893-241728.38422-218013.32971 kin. ener. [Kcal/mol] : 2.08981 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81695 4.95191 25.51149 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)=-3314.788 E(kin)=8876.847 temperature=499.752 | | Etotal =-12191.634 grad(E)=32.429 E(BOND)=2601.565 E(ANGL)=1663.825 | | E(DIHE)=892.767 E(IMPR)=98.236 E(VDW )=906.240 E(ELEC)=-18411.201 | | E(HARM)=0.000 E(CDIH)=14.910 E(NCS )=0.000 E(NOE )=42.023 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=520.277 E(kin)=8627.230 temperature=485.699 | | Etotal =-8106.953 grad(E)=38.425 E(BOND)=3369.859 E(ANGL)=2219.036 | | E(DIHE)=877.974 E(IMPR)=121.578 E(VDW )=627.366 E(ELEC)=-17881.997 | | E(HARM)=2495.405 E(CDIH)=10.741 E(NCS )=0.000 E(NOE )=53.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1217.878 E(kin)=8248.933 temperature=464.401 | | Etotal =-9466.811 grad(E)=36.313 E(BOND)=2976.148 E(ANGL)=2052.623 | | E(DIHE)=881.362 E(IMPR)=112.430 E(VDW )=852.100 E(ELEC)=-18249.697 | | E(HARM)=1844.312 E(CDIH)=15.182 E(NCS )=0.000 E(NOE )=48.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1311.338 E(kin)=303.325 temperature=17.077 | | Etotal =1222.653 grad(E)=1.551 E(BOND)=206.062 E(ANGL)=172.667 | | E(DIHE)=6.651 E(IMPR)=9.869 E(VDW )=118.083 E(ELEC)=188.072 | | E(HARM)=838.339 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=3.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=446.528 E(kin)=8832.914 temperature=497.279 | | Etotal =-8386.386 grad(E)=38.495 E(BOND)=3139.140 E(ANGL)=2449.954 | | E(DIHE)=860.135 E(IMPR)=132.013 E(VDW )=893.989 E(ELEC)=-18113.835 | | E(HARM)=2193.403 E(CDIH)=19.777 E(NCS )=0.000 E(NOE )=39.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=515.602 E(kin)=8898.489 temperature=500.970 | | Etotal =-8382.887 grad(E)=38.210 E(BOND)=3231.188 E(ANGL)=2270.909 | | E(DIHE)=871.954 E(IMPR)=132.572 E(VDW )=763.584 E(ELEC)=-17934.873 | | E(HARM)=2216.006 E(CDIH)=14.991 E(NCS )=0.000 E(NOE )=50.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.220 E(kin)=104.919 temperature=5.907 | | Etotal =122.871 grad(E)=0.541 E(BOND)=75.266 E(ANGL)=82.310 | | E(DIHE)=5.507 E(IMPR)=4.669 E(VDW )=106.258 E(ELEC)=90.723 | | E(HARM)=104.364 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=8.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-351.138 E(kin)=8573.711 temperature=482.686 | | Etotal =-8924.849 grad(E)=37.261 E(BOND)=3103.668 E(ANGL)=2161.766 | | E(DIHE)=876.658 E(IMPR)=122.501 E(VDW )=807.842 E(ELEC)=-18092.285 | | E(HARM)=2030.159 E(CDIH)=15.087 E(NCS )=0.000 E(NOE )=49.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1270.239 E(kin)=396.217 temperature=22.306 | | Etotal =1024.066 grad(E)=1.500 E(BOND)=200.810 E(ANGL)=173.800 | | E(DIHE)=7.707 E(IMPR)=12.690 E(VDW )=120.731 E(ELEC)=215.823 | | E(HARM)=625.613 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=6.326 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=378.257 E(kin)=8893.923 temperature=500.713 | | Etotal =-8515.667 grad(E)=38.250 E(BOND)=3156.177 E(ANGL)=2266.238 | | E(DIHE)=875.541 E(IMPR)=138.280 E(VDW )=828.559 E(ELEC)=-17914.579 | | E(HARM)=2051.382 E(CDIH)=22.928 E(NCS )=0.000 E(NOE )=59.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=400.987 E(kin)=8894.032 temperature=500.719 | | Etotal =-8493.045 grad(E)=38.087 E(BOND)=3207.100 E(ANGL)=2232.826 | | E(DIHE)=865.997 E(IMPR)=132.176 E(VDW )=836.204 E(ELEC)=-17954.935 | | E(HARM)=2121.444 E(CDIH)=18.754 E(NCS )=0.000 E(NOE )=47.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.518 E(kin)=83.659 temperature=4.710 | | Etotal =82.909 grad(E)=0.306 E(BOND)=57.945 E(ANGL)=70.913 | | E(DIHE)=7.185 E(IMPR)=2.930 E(VDW )=39.927 E(ELEC)=82.213 | | E(HARM)=48.163 E(CDIH)=7.868 E(NCS )=0.000 E(NOE )=7.290 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-100.430 E(kin)=8680.485 temperature=488.697 | | Etotal =-8780.915 grad(E)=37.537 E(BOND)=3138.145 E(ANGL)=2185.453 | | E(DIHE)=873.104 E(IMPR)=125.726 E(VDW )=817.296 E(ELEC)=-18046.502 | | E(HARM)=2060.588 E(CDIH)=16.309 E(NCS )=0.000 E(NOE )=48.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1096.278 E(kin)=360.267 temperature=20.282 | | Etotal =861.897 grad(E)=1.297 E(BOND)=174.297 E(ANGL)=151.446 | | E(DIHE)=9.059 E(IMPR)=11.446 E(VDW )=102.115 E(ELEC)=193.644 | | E(HARM)=513.374 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=6.755 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=254.635 E(kin)=8990.326 temperature=506.141 | | Etotal =-8735.691 grad(E)=37.575 E(BOND)=3187.056 E(ANGL)=2098.148 | | E(DIHE)=882.846 E(IMPR)=135.060 E(VDW )=815.775 E(ELEC)=-17950.614 | | E(HARM)=2010.742 E(CDIH)=26.666 E(NCS )=0.000 E(NOE )=58.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=328.513 E(kin)=8904.273 temperature=501.296 | | Etotal =-8575.760 grad(E)=37.985 E(BOND)=3204.034 E(ANGL)=2227.544 | | E(DIHE)=879.275 E(IMPR)=129.577 E(VDW )=781.762 E(ELEC)=-17958.679 | | E(HARM)=2092.827 E(CDIH)=18.154 E(NCS )=0.000 E(NOE )=49.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.310 E(kin)=65.057 temperature=3.663 | | Etotal =73.772 grad(E)=0.290 E(BOND)=55.563 E(ANGL)=63.579 | | E(DIHE)=6.277 E(IMPR)=4.824 E(VDW )=43.702 E(ELEC)=29.660 | | E(HARM)=41.039 E(CDIH)=7.280 E(NCS )=0.000 E(NOE )=8.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=6.806 E(kin)=8736.432 temperature=491.847 | | Etotal =-8729.626 grad(E)=37.649 E(BOND)=3154.617 E(ANGL)=2195.976 | | E(DIHE)=874.647 E(IMPR)=126.689 E(VDW )=808.412 E(ELEC)=-18024.546 | | E(HARM)=2068.647 E(CDIH)=16.770 E(NCS )=0.000 E(NOE )=49.161 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=967.521 E(kin)=328.318 temperature=18.484 | | Etotal =752.597 grad(E)=1.149 E(BOND)=156.111 E(ANGL)=136.179 | | E(DIHE)=8.862 E(IMPR)=10.337 E(VDW )=92.384 E(ELEC)=172.597 | | E(HARM)=445.287 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=7.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : -0.02150 -0.02928 -0.00223 ang. mom. [amu A/ps] : 289422.29693 -24767.08451-295267.07902 kin. ener. [Kcal/mol] : 0.47153 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5959 SELRPN: 0 atoms have been selected out of 5959 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : -0.02830 -0.00684 -0.00836 ang. mom. [amu A/ps] : 37112.17246 8772.29858-129501.39952 kin. ener. [Kcal/mol] : 0.32670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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 15047 exclusions, 5050 interactions(1-4) and 9997 GB exclusions NBONDS: found 568198 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)=-121.413 E(kin)=8859.329 temperature=498.766 | | Etotal =-8980.741 grad(E)=37.107 E(BOND)=3187.056 E(ANGL)=2098.148 | | E(DIHE)=2648.538 E(IMPR)=135.060 E(VDW )=815.775 E(ELEC)=-17950.614 | | E(HARM)=0.000 E(CDIH)=26.666 E(NCS )=0.000 E(NOE )=58.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-321.538 E(kin)=9009.007 temperature=507.192 | | Etotal =-9330.545 grad(E)=36.339 E(BOND)=2957.730 E(ANGL)=2378.038 | | E(DIHE)=2196.721 E(IMPR)=181.204 E(VDW )=691.290 E(ELEC)=-17826.206 | | E(HARM)=0.000 E(CDIH)=20.759 E(NCS )=0.000 E(NOE )=69.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-163.199 E(kin)=8907.411 temperature=501.473 | | Etotal =-9070.610 grad(E)=36.670 E(BOND)=3026.925 E(ANGL)=2332.676 | | E(DIHE)=2408.142 E(IMPR)=169.295 E(VDW )=803.295 E(ELEC)=-17888.174 | | E(HARM)=0.000 E(CDIH)=21.172 E(NCS )=0.000 E(NOE )=56.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.355 E(kin)=100.756 temperature=5.672 | | Etotal =131.001 grad(E)=0.295 E(BOND)=77.547 E(ANGL)=96.815 | | E(DIHE)=120.473 E(IMPR)=16.775 E(VDW )=83.289 E(ELEC)=56.837 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=11.135 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-837.947 E(kin)=8902.856 temperature=501.216 | | Etotal =-9740.803 grad(E)=36.163 E(BOND)=2916.997 E(ANGL)=2460.916 | | E(DIHE)=2044.277 E(IMPR)=199.337 E(VDW )=573.776 E(ELEC)=-18036.331 | | E(HARM)=0.000 E(CDIH)=18.299 E(NCS )=0.000 E(NOE )=81.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-669.565 E(kin)=8944.634 temperature=503.568 | | Etotal =-9614.199 grad(E)=36.110 E(BOND)=2926.804 E(ANGL)=2454.219 | | E(DIHE)=2095.147 E(IMPR)=190.097 E(VDW )=591.641 E(ELEC)=-17968.234 | | E(HARM)=0.000 E(CDIH)=20.286 E(NCS )=0.000 E(NOE )=75.842 | | 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 50 steps ----------------------- | E(kin)+E(total)=163.833 E(kin)=89.262 temperature=5.025 | | Etotal =150.668 grad(E)=0.405 E(BOND)=73.728 E(ANGL)=53.404 | | E(DIHE)=40.994 E(IMPR)=8.136 E(VDW )=37.419 E(ELEC)=81.709 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=3.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-416.382 E(kin)=8926.022 temperature=502.520 | | Etotal =-9342.404 grad(E)=36.390 E(BOND)=2976.865 E(ANGL)=2393.447 | | E(DIHE)=2251.645 E(IMPR)=179.696 E(VDW )=697.468 E(ELEC)=-17928.204 | | E(HARM)=0.000 E(CDIH)=20.729 E(NCS )=0.000 E(NOE )=65.950 | | 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 100 steps ----------------------- | E(kin)+E(total)=283.615 E(kin)=96.985 temperature=5.460 | | Etotal =306.273 grad(E)=0.451 E(BOND)=90.723 E(ANGL)=99.024 | | E(DIHE)=180.523 E(IMPR)=16.792 E(VDW )=123.968 E(ELEC)=80.968 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=12.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1235.852 E(kin)=8972.443 temperature=505.134 | | Etotal =-10208.295 grad(E)=35.772 E(BOND)=2787.348 E(ANGL)=2478.369 | | E(DIHE)=1993.998 E(IMPR)=201.658 E(VDW )=683.128 E(ELEC)=-18450.502 | | E(HARM)=0.000 E(CDIH)=19.716 E(NCS )=0.000 E(NOE )=77.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1067.332 E(kin)=8932.419 temperature=502.881 | | Etotal =-9999.751 grad(E)=35.693 E(BOND)=2875.585 E(ANGL)=2442.538 | | E(DIHE)=2013.321 E(IMPR)=189.565 E(VDW )=643.305 E(ELEC)=-18269.916 | | E(HARM)=0.000 E(CDIH)=17.858 E(NCS )=0.000 E(NOE )=87.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.813 E(kin)=78.690 temperature=4.430 | | Etotal =146.185 grad(E)=0.384 E(BOND)=65.485 E(ANGL)=47.051 | | E(DIHE)=18.181 E(IMPR)=7.859 E(VDW )=32.248 E(ELEC)=121.223 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=12.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-633.365 E(kin)=8928.154 temperature=502.640 | | Etotal =-9561.520 grad(E)=36.158 E(BOND)=2943.105 E(ANGL)=2409.811 | | E(DIHE)=2172.203 E(IMPR)=182.986 E(VDW )=679.414 E(ELEC)=-18042.108 | | E(HARM)=0.000 E(CDIH)=19.772 E(NCS )=0.000 E(NOE )=73.298 | | 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 150 steps ----------------------- | E(kin)+E(total)=392.005 E(kin)=91.345 temperature=5.143 | | Etotal =407.041 grad(E)=0.541 E(BOND)=95.896 E(ANGL)=88.378 | | E(DIHE)=185.628 E(IMPR)=15.173 E(VDW )=106.037 E(ELEC)=187.662 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=16.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1557.330 E(kin)=8963.060 temperature=504.606 | | Etotal =-10520.390 grad(E)=35.066 E(BOND)=2774.020 E(ANGL)=2441.219 | | E(DIHE)=1987.603 E(IMPR)=223.060 E(VDW )=724.561 E(ELEC)=-18764.845 | | E(HARM)=0.000 E(CDIH)=17.638 E(NCS )=0.000 E(NOE )=76.355 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1426.986 E(kin)=8920.152 temperature=502.190 | | Etotal =-10347.137 grad(E)=35.351 E(BOND)=2823.996 E(ANGL)=2460.216 | | E(DIHE)=2002.069 E(IMPR)=218.680 E(VDW )=690.542 E(ELEC)=-18640.703 | | E(HARM)=0.000 E(CDIH)=21.256 E(NCS )=0.000 E(NOE )=76.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.930 E(kin)=71.773 temperature=4.041 | | Etotal =94.436 grad(E)=0.279 E(BOND)=65.131 E(ANGL)=38.069 | | E(DIHE)=9.454 E(IMPR)=6.023 E(VDW )=31.895 E(ELEC)=96.106 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=9.118 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-831.770 E(kin)=8926.154 temperature=502.528 | | Etotal =-9757.924 grad(E)=35.956 E(BOND)=2913.327 E(ANGL)=2422.412 | | E(DIHE)=2129.670 E(IMPR)=191.909 E(VDW )=682.196 E(ELEC)=-18191.757 | | E(HARM)=0.000 E(CDIH)=20.143 E(NCS )=0.000 E(NOE )=74.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=484.432 E(kin)=86.936 temperature=4.894 | | Etotal =492.154 grad(E)=0.601 E(BOND)=103.042 E(ANGL)=81.833 | | E(DIHE)=176.898 E(IMPR)=20.509 E(VDW )=93.330 E(ELEC)=309.687 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=15.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1819.093 E(kin)=9015.206 temperature=507.541 | | Etotal =-10834.300 grad(E)=34.318 E(BOND)=2696.627 E(ANGL)=2376.396 | | E(DIHE)=2001.680 E(IMPR)=221.054 E(VDW )=787.229 E(ELEC)=-19013.864 | | E(HARM)=0.000 E(CDIH)=19.494 E(NCS )=0.000 E(NOE )=77.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1649.985 E(kin)=8912.829 temperature=501.778 | | Etotal =-10562.813 grad(E)=35.051 E(BOND)=2803.391 E(ANGL)=2436.829 | | E(DIHE)=1982.275 E(IMPR)=216.991 E(VDW )=718.173 E(ELEC)=-18824.258 | | E(HARM)=0.000 E(CDIH)=20.186 E(NCS )=0.000 E(NOE )=83.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.986 E(kin)=64.895 temperature=3.653 | | Etotal =101.606 grad(E)=0.371 E(BOND)=56.854 E(ANGL)=44.109 | | E(DIHE)=11.998 E(IMPR)=5.015 E(VDW )=27.863 E(ELEC)=78.295 | | E(HARM)=0.000 E(CDIH)=7.226 E(NCS )=0.000 E(NOE )=6.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-995.413 E(kin)=8923.489 temperature=502.378 | | Etotal =-9918.902 grad(E)=35.775 E(BOND)=2891.340 E(ANGL)=2425.296 | | E(DIHE)=2100.191 E(IMPR)=196.925 E(VDW )=689.391 E(ELEC)=-18318.257 | | E(HARM)=0.000 E(CDIH)=20.152 E(NCS )=0.000 E(NOE )=76.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=543.583 E(kin)=83.168 temperature=4.682 | | Etotal =547.259 grad(E)=0.669 E(BOND)=105.234 E(ANGL)=76.024 | | E(DIHE)=168.936 E(IMPR)=21.028 E(VDW )=85.620 E(ELEC)=376.776 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=14.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1818.017 E(kin)=8775.382 temperature=494.040 | | Etotal =-10593.399 grad(E)=34.987 E(BOND)=2780.159 E(ANGL)=2399.749 | | E(DIHE)=2028.107 E(IMPR)=206.469 E(VDW )=750.774 E(ELEC)=-18871.719 | | E(HARM)=0.000 E(CDIH)=26.988 E(NCS )=0.000 E(NOE )=86.073 | | 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)=-1823.297 E(kin)=8876.669 temperature=499.742 | | Etotal =-10699.966 grad(E)=34.899 E(BOND)=2783.560 E(ANGL)=2382.375 | | E(DIHE)=2011.328 E(IMPR)=216.395 E(VDW )=781.231 E(ELEC)=-18971.965 | | E(HARM)=0.000 E(CDIH)=20.751 E(NCS )=0.000 E(NOE )=76.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.387 E(kin)=56.582 temperature=3.185 | | Etotal =59.832 grad(E)=0.290 E(BOND)=41.482 E(ANGL)=40.168 | | E(DIHE)=12.747 E(IMPR)=14.952 E(VDW )=46.387 E(ELEC)=69.179 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=6.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1133.394 E(kin)=8915.685 temperature=501.938 | | Etotal =-10049.079 grad(E)=35.629 E(BOND)=2873.377 E(ANGL)=2418.142 | | E(DIHE)=2085.380 E(IMPR)=200.170 E(VDW )=704.698 E(ELEC)=-18427.208 | | E(HARM)=0.000 E(CDIH)=20.252 E(NCS )=0.000 E(NOE )=76.110 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=584.418 E(kin)=81.253 temperature=4.574 | | Etotal =578.709 grad(E)=0.703 E(BOND)=105.493 E(ANGL)=73.083 | | E(DIHE)=157.818 E(IMPR)=21.410 E(VDW )=87.402 E(ELEC)=422.433 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=13.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1995.043 E(kin)=8890.334 temperature=500.511 | | Etotal =-10885.377 grad(E)=34.924 E(BOND)=2745.613 E(ANGL)=2383.954 | | E(DIHE)=1946.597 E(IMPR)=211.701 E(VDW )=728.680 E(ELEC)=-18983.696 | | E(HARM)=0.000 E(CDIH)=21.631 E(NCS )=0.000 E(NOE )=60.143 | | 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)=-1917.721 E(kin)=8906.384 temperature=501.415 | | Etotal =-10824.105 grad(E)=34.847 E(BOND)=2771.327 E(ANGL)=2398.047 | | E(DIHE)=1977.968 E(IMPR)=205.740 E(VDW )=750.410 E(ELEC)=-19023.020 | | E(HARM)=0.000 E(CDIH)=19.422 E(NCS )=0.000 E(NOE )=76.001 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.419 E(kin)=62.862 temperature=3.539 | | Etotal =93.164 grad(E)=0.323 E(BOND)=53.609 E(ANGL)=38.300 | | E(DIHE)=29.072 E(IMPR)=5.618 E(VDW )=24.061 E(ELEC)=43.279 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=11.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1245.441 E(kin)=8914.357 temperature=501.864 | | Etotal =-10159.797 grad(E)=35.517 E(BOND)=2858.798 E(ANGL)=2415.271 | | E(DIHE)=2070.036 E(IMPR)=200.966 E(VDW )=711.228 E(ELEC)=-18512.324 | | E(HARM)=0.000 E(CDIH)=20.133 E(NCS )=0.000 E(NOE )=76.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=607.456 E(kin)=78.956 temperature=4.445 | | Etotal =601.541 grad(E)=0.716 E(BOND)=105.947 E(ANGL)=69.550 | | E(DIHE)=151.268 E(IMPR)=20.030 E(VDW )=82.984 E(ELEC)=443.501 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=13.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2057.033 E(kin)=8870.932 temperature=499.419 | | Etotal =-10927.965 grad(E)=34.776 E(BOND)=2706.359 E(ANGL)=2321.758 | | E(DIHE)=1962.091 E(IMPR)=211.260 E(VDW )=614.121 E(ELEC)=-18844.202 | | E(HARM)=0.000 E(CDIH)=29.215 E(NCS )=0.000 E(NOE )=71.432 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2011.025 E(kin)=8888.424 temperature=500.404 | | Etotal =-10899.450 grad(E)=34.783 E(BOND)=2759.730 E(ANGL)=2383.932 | | E(DIHE)=1951.173 E(IMPR)=203.496 E(VDW )=667.451 E(ELEC)=-18970.015 | | E(HARM)=0.000 E(CDIH)=20.782 E(NCS )=0.000 E(NOE )=84.001 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.298 E(kin)=41.875 temperature=2.358 | | Etotal =55.367 grad(E)=0.127 E(BOND)=40.248 E(ANGL)=41.385 | | E(DIHE)=6.402 E(IMPR)=6.595 E(VDW )=37.763 E(ELEC)=48.060 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=10.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1341.139 E(kin)=8911.115 temperature=501.681 | | Etotal =-10252.254 grad(E)=35.425 E(BOND)=2846.415 E(ANGL)=2411.354 | | E(DIHE)=2055.178 E(IMPR)=201.282 E(VDW )=705.756 E(ELEC)=-18569.536 | | E(HARM)=0.000 E(CDIH)=20.214 E(NCS )=0.000 E(NOE )=77.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=622.228 E(kin)=75.813 temperature=4.268 | | Etotal =613.874 grad(E)=0.714 E(BOND)=105.345 E(ANGL)=67.483 | | E(DIHE)=146.874 E(IMPR)=18.900 E(VDW )=80.084 E(ELEC)=441.935 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=13.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2175.071 E(kin)=8943.233 temperature=503.489 | | Etotal =-11118.304 grad(E)=34.714 E(BOND)=2746.057 E(ANGL)=2400.527 | | E(DIHE)=1929.923 E(IMPR)=223.369 E(VDW )=609.558 E(ELEC)=-19127.099 | | E(HARM)=0.000 E(CDIH)=23.221 E(NCS )=0.000 E(NOE )=76.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2068.083 E(kin)=8898.185 temperature=500.953 | | Etotal =-10966.268 grad(E)=34.667 E(BOND)=2741.720 E(ANGL)=2385.387 | | E(DIHE)=1931.189 E(IMPR)=216.761 E(VDW )=618.098 E(ELEC)=-18956.823 | | E(HARM)=0.000 E(CDIH)=21.120 E(NCS )=0.000 E(NOE )=76.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.978 E(kin)=52.217 temperature=2.940 | | Etotal =83.400 grad(E)=0.184 E(BOND)=37.632 E(ANGL)=38.320 | | E(DIHE)=14.085 E(IMPR)=5.206 E(VDW )=19.706 E(ELEC)=62.444 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=10.041 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1421.910 E(kin)=8909.678 temperature=501.600 | | Etotal =-10331.589 grad(E)=35.341 E(BOND)=2834.782 E(ANGL)=2408.469 | | E(DIHE)=2041.401 E(IMPR)=203.002 E(VDW )=696.016 E(ELEC)=-18612.568 | | E(HARM)=0.000 E(CDIH)=20.315 E(NCS )=0.000 E(NOE )=76.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=629.824 E(kin)=73.678 temperature=4.148 | | Etotal =621.365 grad(E)=0.717 E(BOND)=105.377 E(ANGL)=65.405 | | E(DIHE)=143.929 E(IMPR)=18.552 E(VDW )=80.640 E(ELEC)=434.573 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=12.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2346.908 E(kin)=8857.882 temperature=498.684 | | Etotal =-11204.790 grad(E)=34.632 E(BOND)=2718.146 E(ANGL)=2390.505 | | E(DIHE)=1933.643 E(IMPR)=209.195 E(VDW )=546.377 E(ELEC)=-19082.759 | | E(HARM)=0.000 E(CDIH)=23.260 E(NCS )=0.000 E(NOE )=56.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2319.379 E(kin)=8900.314 temperature=501.073 | | Etotal =-11219.693 grad(E)=34.436 E(BOND)=2720.955 E(ANGL)=2360.725 | | E(DIHE)=1922.930 E(IMPR)=207.220 E(VDW )=621.025 E(ELEC)=-19148.146 | | E(HARM)=0.000 E(CDIH)=22.818 E(NCS )=0.000 E(NOE )=72.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.503 E(kin)=47.565 temperature=2.678 | | Etotal =53.211 grad(E)=0.316 E(BOND)=44.245 E(ANGL)=33.115 | | E(DIHE)=14.882 E(IMPR)=6.120 E(VDW )=37.682 E(ELEC)=47.480 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=11.927 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1511.657 E(kin)=8908.742 temperature=501.548 | | Etotal =-10420.399 grad(E)=35.251 E(BOND)=2823.399 E(ANGL)=2403.694 | | E(DIHE)=2029.554 E(IMPR)=203.424 E(VDW )=688.517 E(ELEC)=-18666.125 | | E(HARM)=0.000 E(CDIH)=20.565 E(NCS )=0.000 E(NOE )=76.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=655.557 E(kin)=71.552 temperature=4.028 | | Etotal =647.112 grad(E)=0.739 E(BOND)=106.564 E(ANGL)=64.535 | | E(DIHE)=141.171 E(IMPR)=17.751 E(VDW )=80.627 E(ELEC)=442.730 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=12.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2378.899 E(kin)=8837.394 temperature=497.531 | | Etotal =-11216.293 grad(E)=34.274 E(BOND)=2668.658 E(ANGL)=2355.496 | | E(DIHE)=1948.017 E(IMPR)=200.784 E(VDW )=666.985 E(ELEC)=-19158.445 | | E(HARM)=0.000 E(CDIH)=18.195 E(NCS )=0.000 E(NOE )=84.017 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2350.763 E(kin)=8883.784 temperature=500.142 | | Etotal =-11234.547 grad(E)=34.429 E(BOND)=2718.339 E(ANGL)=2321.202 | | E(DIHE)=1936.901 E(IMPR)=204.978 E(VDW )=631.773 E(ELEC)=-19142.241 | | E(HARM)=0.000 E(CDIH)=19.752 E(NCS )=0.000 E(NOE )=74.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.260 E(kin)=53.708 temperature=3.024 | | Etotal =64.286 grad(E)=0.359 E(BOND)=39.820 E(ANGL)=45.239 | | E(DIHE)=5.153 E(IMPR)=3.837 E(VDW )=34.848 E(ELEC)=61.805 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=7.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1587.939 E(kin)=8906.473 temperature=501.420 | | Etotal =-10494.412 grad(E)=35.176 E(BOND)=2813.848 E(ANGL)=2396.195 | | E(DIHE)=2021.131 E(IMPR)=203.565 E(VDW )=683.359 E(ELEC)=-18709.409 | | E(HARM)=0.000 E(CDIH)=20.491 E(NCS )=0.000 E(NOE )=76.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=670.072 E(kin)=70.484 temperature=3.968 | | Etotal =660.183 grad(E)=0.751 E(BOND)=106.676 E(ANGL)=67.340 | | E(DIHE)=137.221 E(IMPR)=16.971 E(VDW )=79.286 E(ELEC)=444.153 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=12.408 | | 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 645011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2472.209 E(kin)=8845.835 temperature=498.006 | | Etotal =-11318.044 grad(E)=34.143 E(BOND)=2684.540 E(ANGL)=2448.230 | | E(DIHE)=1929.092 E(IMPR)=218.157 E(VDW )=525.634 E(ELEC)=-19213.827 | | E(HARM)=0.000 E(CDIH)=21.772 E(NCS )=0.000 E(NOE )=68.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2410.421 E(kin)=8893.499 temperature=500.689 | | Etotal =-11303.921 grad(E)=34.341 E(BOND)=2704.213 E(ANGL)=2347.662 | | E(DIHE)=1942.683 E(IMPR)=204.833 E(VDW )=611.846 E(ELEC)=-19207.930 | | E(HARM)=0.000 E(CDIH)=23.959 E(NCS )=0.000 E(NOE )=68.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.233 E(kin)=39.301 temperature=2.213 | | Etotal =66.445 grad(E)=0.232 E(BOND)=39.534 E(ANGL)=41.298 | | E(DIHE)=8.002 E(IMPR)=7.214 E(VDW )=38.605 E(ELEC)=50.439 | | E(HARM)=0.000 E(CDIH)=5.893 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1656.480 E(kin)=8905.392 temperature=501.359 | | Etotal =-10561.872 grad(E)=35.106 E(BOND)=2804.712 E(ANGL)=2392.151 | | E(DIHE)=2014.594 E(IMPR)=203.671 E(VDW )=677.399 E(ELEC)=-18750.952 | | E(HARM)=0.000 E(CDIH)=20.780 E(NCS )=0.000 E(NOE )=75.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=680.809 E(kin)=68.524 temperature=3.858 | | Etotal =670.781 grad(E)=0.758 E(BOND)=107.145 E(ANGL)=66.924 | | E(DIHE)=133.176 E(IMPR)=16.385 E(VDW )=79.229 E(ELEC)=447.246 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=12.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2443.467 E(kin)=8894.065 temperature=500.721 | | Etotal =-11337.532 grad(E)=34.034 E(BOND)=2746.425 E(ANGL)=2367.424 | | E(DIHE)=1941.671 E(IMPR)=218.227 E(VDW )=532.761 E(ELEC)=-19244.609 | | E(HARM)=0.000 E(CDIH)=26.880 E(NCS )=0.000 E(NOE )=73.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2414.612 E(kin)=8877.218 temperature=499.773 | | Etotal =-11291.830 grad(E)=34.346 E(BOND)=2698.981 E(ANGL)=2399.721 | | E(DIHE)=1934.122 E(IMPR)=216.110 E(VDW )=562.263 E(ELEC)=-19195.966 | | E(HARM)=0.000 E(CDIH)=22.660 E(NCS )=0.000 E(NOE )=70.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.782 E(kin)=41.675 temperature=2.346 | | Etotal =45.622 grad(E)=0.267 E(BOND)=39.084 E(ANGL)=42.823 | | E(DIHE)=8.494 E(IMPR)=4.394 E(VDW )=19.297 E(ELEC)=30.431 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=11.803 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1714.797 E(kin)=8903.225 temperature=501.237 | | Etotal =-10618.022 grad(E)=35.048 E(BOND)=2796.579 E(ANGL)=2392.733 | | E(DIHE)=2008.404 E(IMPR)=204.628 E(VDW )=668.543 E(ELEC)=-18785.184 | | E(HARM)=0.000 E(CDIH)=20.925 E(NCS )=0.000 E(NOE )=75.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=684.626 E(kin)=67.263 temperature=3.787 | | Etotal =673.298 grad(E)=0.760 E(BOND)=107.276 E(ANGL)=65.417 | | E(DIHE)=129.757 E(IMPR)=16.133 E(VDW )=82.245 E(ELEC)=445.842 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=12.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2442.020 E(kin)=8932.394 temperature=502.879 | | Etotal =-11374.413 grad(E)=34.015 E(BOND)=2723.281 E(ANGL)=2308.581 | | E(DIHE)=1901.164 E(IMPR)=201.645 E(VDW )=444.312 E(ELEC)=-19039.891 | | E(HARM)=0.000 E(CDIH)=19.641 E(NCS )=0.000 E(NOE )=66.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2453.765 E(kin)=8883.271 temperature=500.114 | | Etotal =-11337.036 grad(E)=34.326 E(BOND)=2700.771 E(ANGL)=2371.209 | | E(DIHE)=1936.339 E(IMPR)=212.767 E(VDW )=468.243 E(ELEC)=-19121.121 | | E(HARM)=0.000 E(CDIH)=23.198 E(NCS )=0.000 E(NOE )=71.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.875 E(kin)=42.474 temperature=2.391 | | Etotal =47.697 grad(E)=0.345 E(BOND)=30.700 E(ANGL)=39.520 | | E(DIHE)=12.954 E(IMPR)=4.360 E(VDW )=59.849 E(ELEC)=86.330 | | E(HARM)=0.000 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=8.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1767.581 E(kin)=8901.799 temperature=501.157 | | Etotal =-10669.380 grad(E)=34.996 E(BOND)=2789.735 E(ANGL)=2391.196 | | E(DIHE)=2003.256 E(IMPR)=205.209 E(VDW )=654.235 E(ELEC)=-18809.179 | | E(HARM)=0.000 E(CDIH)=21.087 E(NCS )=0.000 E(NOE )=75.080 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=686.643 E(kin)=66.003 temperature=3.716 | | Etotal =674.835 grad(E)=0.761 E(BOND)=106.594 E(ANGL)=64.156 | | E(DIHE)=126.454 E(IMPR)=15.730 E(VDW )=95.906 E(ELEC)=438.856 | | E(HARM)=0.000 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=12.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2416.760 E(kin)=8881.287 temperature=500.002 | | Etotal =-11298.047 grad(E)=34.672 E(BOND)=2738.617 E(ANGL)=2413.616 | | E(DIHE)=1927.426 E(IMPR)=203.457 E(VDW )=430.314 E(ELEC)=-19111.894 | | E(HARM)=0.000 E(CDIH)=24.147 E(NCS )=0.000 E(NOE )=76.269 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2419.570 E(kin)=8878.786 temperature=499.861 | | Etotal =-11298.356 grad(E)=34.398 E(BOND)=2700.204 E(ANGL)=2390.040 | | E(DIHE)=1915.739 E(IMPR)=208.770 E(VDW )=481.173 E(ELEC)=-19096.352 | | E(HARM)=0.000 E(CDIH)=23.384 E(NCS )=0.000 E(NOE )=78.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.692 E(kin)=65.503 temperature=3.688 | | Etotal =82.072 grad(E)=0.394 E(BOND)=36.150 E(ANGL)=43.904 | | E(DIHE)=15.506 E(IMPR)=7.462 E(VDW )=35.595 E(ELEC)=65.179 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=7.529 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1811.047 E(kin)=8900.265 temperature=501.070 | | Etotal =-10711.312 grad(E)=34.956 E(BOND)=2783.767 E(ANGL)=2391.119 | | E(DIHE)=1997.422 E(IMPR)=205.447 E(VDW )=642.698 E(ELEC)=-18828.324 | | E(HARM)=0.000 E(CDIH)=21.240 E(NCS )=0.000 E(NOE )=75.320 | | 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 750 steps ----------------------- | E(kin)+E(total)=683.146 E(kin)=66.219 temperature=3.728 | | Etotal =670.900 grad(E)=0.757 E(BOND)=105.786 E(ANGL)=63.009 | | E(DIHE)=124.166 E(IMPR)=15.344 E(VDW )=102.630 E(ELEC)=430.313 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=11.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2496.356 E(kin)=8960.278 temperature=504.449 | | Etotal =-11456.634 grad(E)=34.633 E(BOND)=2702.047 E(ANGL)=2362.204 | | E(DIHE)=1965.578 E(IMPR)=211.305 E(VDW )=433.224 E(ELEC)=-19229.850 | | E(HARM)=0.000 E(CDIH)=33.144 E(NCS )=0.000 E(NOE )=65.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2440.391 E(kin)=8893.896 temperature=500.712 | | Etotal =-11334.286 grad(E)=34.365 E(BOND)=2694.062 E(ANGL)=2357.295 | | E(DIHE)=1950.822 E(IMPR)=208.137 E(VDW )=450.549 E(ELEC)=-19086.418 | | E(HARM)=0.000 E(CDIH)=20.861 E(NCS )=0.000 E(NOE )=70.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.196 E(kin)=54.222 temperature=3.053 | | Etotal =64.350 grad(E)=0.335 E(BOND)=36.582 E(ANGL)=35.855 | | E(DIHE)=14.575 E(IMPR)=7.086 E(VDW )=22.974 E(ELEC)=55.970 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=7.754 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1850.381 E(kin)=8899.867 temperature=501.048 | | Etotal =-10750.248 grad(E)=34.919 E(BOND)=2778.160 E(ANGL)=2389.005 | | E(DIHE)=1994.509 E(IMPR)=205.615 E(VDW )=630.689 E(ELEC)=-18844.455 | | E(HARM)=0.000 E(CDIH)=21.217 E(NCS )=0.000 E(NOE )=75.013 | | 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 800 steps ----------------------- | E(kin)+E(total)=678.797 E(kin)=65.552 temperature=3.690 | | Etotal =667.063 grad(E)=0.751 E(BOND)=105.102 E(ANGL)=62.205 | | E(DIHE)=120.806 E(IMPR)=14.977 E(VDW )=109.868 E(ELEC)=421.539 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=11.719 | | 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 676489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2436.708 E(kin)=8841.732 temperature=497.775 | | Etotal =-11278.440 grad(E)=34.818 E(BOND)=2745.563 E(ANGL)=2384.716 | | E(DIHE)=1954.868 E(IMPR)=209.243 E(VDW )=420.130 E(ELEC)=-19085.048 | | E(HARM)=0.000 E(CDIH)=33.061 E(NCS )=0.000 E(NOE )=59.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2519.890 E(kin)=8870.793 temperature=499.411 | | Etotal =-11390.683 grad(E)=34.352 E(BOND)=2700.773 E(ANGL)=2362.364 | | E(DIHE)=1944.704 E(IMPR)=196.900 E(VDW )=463.777 E(ELEC)=-19150.591 | | E(HARM)=0.000 E(CDIH)=25.536 E(NCS )=0.000 E(NOE )=65.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.750 E(kin)=60.131 temperature=3.385 | | Etotal =74.600 grad(E)=0.272 E(BOND)=41.294 E(ANGL)=41.744 | | E(DIHE)=7.685 E(IMPR)=5.458 E(VDW )=25.261 E(ELEC)=55.391 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=5.970 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1889.764 E(kin)=8898.157 temperature=500.952 | | Etotal =-10787.921 grad(E)=34.886 E(BOND)=2773.608 E(ANGL)=2387.437 | | E(DIHE)=1991.580 E(IMPR)=205.102 E(VDW )=620.870 E(ELEC)=-18862.463 | | E(HARM)=0.000 E(CDIH)=21.471 E(NCS )=0.000 E(NOE )=74.474 | | 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 850 steps ----------------------- | E(kin)+E(total)=677.185 E(kin)=65.603 temperature=3.693 | | Etotal =664.706 grad(E)=0.744 E(BOND)=104.060 E(ANGL)=61.511 | | E(DIHE)=117.799 E(IMPR)=14.733 E(VDW )=113.757 E(ELEC)=415.466 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=11.661 | | 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 681929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2512.930 E(kin)=8851.051 temperature=498.300 | | Etotal =-11363.982 grad(E)=34.343 E(BOND)=2707.172 E(ANGL)=2350.215 | | E(DIHE)=1905.497 E(IMPR)=190.455 E(VDW )=418.896 E(ELEC)=-19031.090 | | E(HARM)=0.000 E(CDIH)=19.982 E(NCS )=0.000 E(NOE )=74.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2511.234 E(kin)=8889.845 temperature=500.484 | | Etotal =-11401.079 grad(E)=34.361 E(BOND)=2702.980 E(ANGL)=2376.487 | | E(DIHE)=1921.815 E(IMPR)=201.156 E(VDW )=472.633 E(ELEC)=-19171.873 | | E(HARM)=0.000 E(CDIH)=23.744 E(NCS )=0.000 E(NOE )=71.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.455 E(kin)=35.428 temperature=1.995 | | Etotal =38.319 grad(E)=0.165 E(BOND)=38.166 E(ANGL)=38.496 | | E(DIHE)=15.471 E(IMPR)=5.134 E(VDW )=43.328 E(ELEC)=66.205 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=9.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1924.290 E(kin)=8897.695 temperature=500.926 | | Etotal =-10821.985 grad(E)=34.857 E(BOND)=2769.684 E(ANGL)=2386.829 | | E(DIHE)=1987.704 E(IMPR)=204.883 E(VDW )=612.635 E(ELEC)=-18879.653 | | E(HARM)=0.000 E(CDIH)=21.597 E(NCS )=0.000 E(NOE )=74.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=673.369 E(kin)=64.328 temperature=3.622 | | Etotal =661.132 grad(E)=0.734 E(BOND)=102.808 E(ANGL)=60.515 | | E(DIHE)=115.647 E(IMPR)=14.397 E(VDW )=116.099 E(ELEC)=410.230 | | E(HARM)=0.000 E(CDIH)=5.615 E(NCS )=0.000 E(NOE )=11.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2627.514 E(kin)=8878.194 temperature=499.828 | | Etotal =-11505.707 grad(E)=34.293 E(BOND)=2714.304 E(ANGL)=2283.219 | | E(DIHE)=1932.149 E(IMPR)=182.564 E(VDW )=540.097 E(ELEC)=-19255.912 | | E(HARM)=0.000 E(CDIH)=31.273 E(NCS )=0.000 E(NOE )=66.599 | | 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)=-2532.350 E(kin)=8895.929 temperature=500.826 | | Etotal =-11428.279 grad(E)=34.312 E(BOND)=2700.779 E(ANGL)=2361.369 | | E(DIHE)=1914.342 E(IMPR)=196.547 E(VDW )=459.617 E(ELEC)=-19152.308 | | E(HARM)=0.000 E(CDIH)=23.211 E(NCS )=0.000 E(NOE )=68.165 | | 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)=47.225 E(kin)=36.414 temperature=2.050 | | Etotal =65.141 grad(E)=0.114 E(BOND)=38.280 E(ANGL)=48.896 | | E(DIHE)=13.909 E(IMPR)=5.255 E(VDW )=58.984 E(ELEC)=89.188 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=6.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1956.293 E(kin)=8897.602 temperature=500.920 | | Etotal =-10853.895 grad(E)=34.828 E(BOND)=2766.058 E(ANGL)=2385.489 | | E(DIHE)=1983.843 E(IMPR)=204.444 E(VDW )=604.581 E(ELEC)=-18894.003 | | E(HARM)=0.000 E(CDIH)=21.682 E(NCS )=0.000 E(NOE )=74.011 | | 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 950 steps ----------------------- | E(kin)+E(total)=669.414 E(kin)=63.168 temperature=3.556 | | Etotal =657.756 grad(E)=0.725 E(BOND)=101.622 E(ANGL)=60.228 | | E(DIHE)=113.793 E(IMPR)=14.188 E(VDW )=118.829 E(ELEC)=404.422 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=11.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2524.651 E(kin)=8921.186 temperature=502.248 | | Etotal =-11445.837 grad(E)=34.093 E(BOND)=2625.839 E(ANGL)=2382.290 | | E(DIHE)=1916.775 E(IMPR)=206.429 E(VDW )=371.161 E(ELEC)=-19041.977 | | E(HARM)=0.000 E(CDIH)=27.535 E(NCS )=0.000 E(NOE )=66.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2572.787 E(kin)=8869.299 temperature=499.327 | | Etotal =-11442.086 grad(E)=34.277 E(BOND)=2687.285 E(ANGL)=2351.154 | | E(DIHE)=1926.555 E(IMPR)=199.766 E(VDW )=451.828 E(ELEC)=-19154.978 | | E(HARM)=0.000 E(CDIH)=29.733 E(NCS )=0.000 E(NOE )=66.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.442 E(kin)=45.440 temperature=2.558 | | Etotal =54.957 grad(E)=0.175 E(BOND)=41.259 E(ANGL)=46.040 | | E(DIHE)=14.045 E(IMPR)=6.270 E(VDW )=64.755 E(ELEC)=91.967 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=5.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1987.118 E(kin)=8896.187 temperature=500.841 | | Etotal =-10883.305 grad(E)=34.801 E(BOND)=2762.119 E(ANGL)=2383.772 | | E(DIHE)=1980.978 E(IMPR)=204.210 E(VDW )=596.944 E(ELEC)=-18907.052 | | E(HARM)=0.000 E(CDIH)=22.084 E(NCS )=0.000 E(NOE )=73.639 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=666.210 E(kin)=62.705 temperature=3.530 | | Etotal =653.907 grad(E)=0.718 E(BOND)=100.949 E(ANGL)=60.067 | | E(DIHE)=111.657 E(IMPR)=13.937 E(VDW )=121.376 E(ELEC)=398.795 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=11.326 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 692997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2637.644 E(kin)=8914.741 temperature=501.885 | | Etotal =-11552.385 grad(E)=34.171 E(BOND)=2617.353 E(ANGL)=2381.498 | | E(DIHE)=1900.215 E(IMPR)=192.582 E(VDW )=417.930 E(ELEC)=-19164.193 | | E(HARM)=0.000 E(CDIH)=22.992 E(NCS )=0.000 E(NOE )=79.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2601.898 E(kin)=8896.230 temperature=500.843 | | Etotal =-11498.129 grad(E)=34.218 E(BOND)=2678.229 E(ANGL)=2371.180 | | E(DIHE)=1913.178 E(IMPR)=203.139 E(VDW )=404.626 E(ELEC)=-19166.535 | | E(HARM)=0.000 E(CDIH)=25.045 E(NCS )=0.000 E(NOE )=73.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.498 E(kin)=44.812 temperature=2.523 | | Etotal =63.784 grad(E)=0.225 E(BOND)=40.420 E(ANGL)=25.745 | | E(DIHE)=12.669 E(IMPR)=7.365 E(VDW )=38.759 E(ELEC)=71.725 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=3.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2016.393 E(kin)=8896.189 temperature=500.841 | | Etotal =-10912.582 grad(E)=34.773 E(BOND)=2758.124 E(ANGL)=2383.173 | | E(DIHE)=1977.750 E(IMPR)=204.159 E(VDW )=587.786 E(ELEC)=-18919.408 | | E(HARM)=0.000 E(CDIH)=22.225 E(NCS )=0.000 E(NOE )=73.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=663.309 E(kin)=61.971 temperature=3.489 | | Etotal =651.590 grad(E)=0.713 E(BOND)=100.510 E(ANGL)=58.949 | | E(DIHE)=109.953 E(IMPR)=13.697 E(VDW )=125.617 E(ELEC)=393.399 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=11.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2461.416 E(kin)=8904.132 temperature=501.288 | | Etotal =-11365.549 grad(E)=34.186 E(BOND)=2627.619 E(ANGL)=2377.943 | | E(DIHE)=1914.922 E(IMPR)=197.258 E(VDW )=454.732 E(ELEC)=-19031.269 | | E(HARM)=0.000 E(CDIH)=28.774 E(NCS )=0.000 E(NOE )=64.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2570.876 E(kin)=8858.054 temperature=498.694 | | Etotal =-11428.930 grad(E)=34.202 E(BOND)=2676.016 E(ANGL)=2333.049 | | E(DIHE)=1911.860 E(IMPR)=192.317 E(VDW )=405.828 E(ELEC)=-19042.398 | | E(HARM)=0.000 E(CDIH)=23.685 E(NCS )=0.000 E(NOE )=70.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.348 E(kin)=36.621 temperature=2.062 | | Etotal =78.056 grad(E)=0.155 E(BOND)=47.115 E(ANGL)=42.463 | | E(DIHE)=10.237 E(IMPR)=4.751 E(VDW )=22.094 E(ELEC)=72.157 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=7.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2041.597 E(kin)=8894.456 temperature=500.743 | | Etotal =-10936.052 grad(E)=34.747 E(BOND)=2754.392 E(ANGL)=2380.894 | | E(DIHE)=1974.755 E(IMPR)=203.621 E(VDW )=579.515 E(ELEC)=-18924.998 | | E(HARM)=0.000 E(CDIH)=22.292 E(NCS )=0.000 E(NOE )=73.477 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=658.422 E(kin)=61.562 temperature=3.466 | | Etotal =645.846 grad(E)=0.708 E(BOND)=100.183 E(ANGL)=59.229 | | E(DIHE)=108.320 E(IMPR)=13.646 E(VDW )=128.534 E(ELEC)=385.514 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=10.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2525.878 E(kin)=8852.307 temperature=498.370 | | Etotal =-11378.186 grad(E)=34.338 E(BOND)=2659.407 E(ANGL)=2402.827 | | E(DIHE)=1895.253 E(IMPR)=223.118 E(VDW )=278.466 E(ELEC)=-18919.321 | | E(HARM)=0.000 E(CDIH)=16.473 E(NCS )=0.000 E(NOE )=65.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2555.164 E(kin)=8888.620 temperature=500.415 | | Etotal =-11443.784 grad(E)=34.255 E(BOND)=2683.055 E(ANGL)=2348.864 | | E(DIHE)=1902.236 E(IMPR)=203.120 E(VDW )=372.770 E(ELEC)=-19039.894 | | E(HARM)=0.000 E(CDIH)=24.015 E(NCS )=0.000 E(NOE )=62.050 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.627 E(kin)=44.824 temperature=2.524 | | Etotal =49.025 grad(E)=0.172 E(BOND)=46.373 E(ANGL)=31.881 | | E(DIHE)=7.524 E(IMPR)=6.771 E(VDW )=66.246 E(ELEC)=68.310 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=6.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2063.926 E(kin)=8894.202 temperature=500.729 | | Etotal =-10958.128 grad(E)=34.726 E(BOND)=2751.290 E(ANGL)=2379.502 | | E(DIHE)=1971.602 E(IMPR)=203.599 E(VDW )=570.526 E(ELEC)=-18929.994 | | E(HARM)=0.000 E(CDIH)=22.367 E(NCS )=0.000 E(NOE )=72.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=652.471 E(kin)=60.941 temperature=3.431 | | Etotal =640.161 grad(E)=0.700 E(BOND)=99.525 E(ANGL)=58.672 | | E(DIHE)=106.978 E(IMPR)=13.420 E(VDW )=133.309 E(ELEC)=378.036 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=11.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2503.565 E(kin)=8945.011 temperature=503.589 | | Etotal =-11448.576 grad(E)=34.253 E(BOND)=2638.208 E(ANGL)=2391.373 | | E(DIHE)=1893.211 E(IMPR)=183.018 E(VDW )=317.536 E(ELEC)=-18959.887 | | E(HARM)=0.000 E(CDIH)=22.128 E(NCS )=0.000 E(NOE )=65.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2489.217 E(kin)=8880.640 temperature=499.965 | | Etotal =-11369.857 grad(E)=34.350 E(BOND)=2682.860 E(ANGL)=2387.250 | | E(DIHE)=1886.810 E(IMPR)=204.266 E(VDW )=295.637 E(ELEC)=-18914.314 | | E(HARM)=0.000 E(CDIH)=25.258 E(NCS )=0.000 E(NOE )=62.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.500 E(kin)=42.735 temperature=2.406 | | Etotal =42.038 grad(E)=0.091 E(BOND)=42.240 E(ANGL)=39.852 | | E(DIHE)=8.907 E(IMPR)=13.857 E(VDW )=16.707 E(ELEC)=34.876 | | E(HARM)=0.000 E(CDIH)=6.302 E(NCS )=0.000 E(NOE )=8.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2081.646 E(kin)=8893.637 temperature=500.697 | | Etotal =-10975.283 grad(E)=34.710 E(BOND)=2748.439 E(ANGL)=2379.825 | | E(DIHE)=1968.069 E(IMPR)=203.627 E(VDW )=559.072 E(ELEC)=-18929.341 | | E(HARM)=0.000 E(CDIH)=22.487 E(NCS )=0.000 E(NOE )=72.539 | | 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 1200 steps ----------------------- | E(kin)+E(total)=644.376 E(kin)=60.354 temperature=3.398 | | Etotal =632.119 grad(E)=0.690 E(BOND)=98.762 E(ANGL)=58.030 | | E(DIHE)=106.103 E(IMPR)=13.440 E(VDW )=141.632 E(ELEC)=370.158 | | E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=11.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2548.025 E(kin)=8863.882 temperature=499.022 | | Etotal =-11411.907 grad(E)=34.424 E(BOND)=2686.910 E(ANGL)=2340.747 | | E(DIHE)=1924.631 E(IMPR)=191.421 E(VDW )=445.731 E(ELEC)=-19087.995 | | E(HARM)=0.000 E(CDIH)=27.903 E(NCS )=0.000 E(NOE )=58.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2555.060 E(kin)=8885.959 temperature=500.265 | | Etotal =-11441.019 grad(E)=34.267 E(BOND)=2684.819 E(ANGL)=2358.064 | | E(DIHE)=1902.246 E(IMPR)=187.835 E(VDW )=376.432 E(ELEC)=-19037.777 | | E(HARM)=0.000 E(CDIH)=21.257 E(NCS )=0.000 E(NOE )=66.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.572 E(kin)=47.030 temperature=2.648 | | Etotal =52.742 grad(E)=0.208 E(BOND)=46.167 E(ANGL)=30.928 | | E(DIHE)=14.576 E(IMPR)=3.980 E(VDW )=31.307 E(ELEC)=59.026 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=7.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2100.583 E(kin)=8893.330 temperature=500.680 | | Etotal =-10993.912 grad(E)=34.692 E(BOND)=2745.894 E(ANGL)=2378.954 | | E(DIHE)=1965.436 E(IMPR)=202.995 E(VDW )=551.767 E(ELEC)=-18933.678 | | E(HARM)=0.000 E(CDIH)=22.438 E(NCS )=0.000 E(NOE )=72.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=638.173 E(kin)=59.896 temperature=3.372 | | Etotal =626.124 grad(E)=0.683 E(BOND)=98.002 E(ANGL)=57.352 | | E(DIHE)=104.797 E(IMPR)=13.550 E(VDW )=143.448 E(ELEC)=363.493 | | E(HARM)=0.000 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=11.131 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2595.422 E(kin)=8965.742 temperature=504.757 | | Etotal =-11561.163 grad(E)=33.700 E(BOND)=2614.917 E(ANGL)=2270.253 | | E(DIHE)=1897.730 E(IMPR)=162.422 E(VDW )=439.247 E(ELEC)=-19034.549 | | E(HARM)=0.000 E(CDIH)=24.398 E(NCS )=0.000 E(NOE )=64.419 | | 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)=-2505.647 E(kin)=8887.394 temperature=500.346 | | Etotal =-11393.041 grad(E)=34.311 E(BOND)=2697.330 E(ANGL)=2350.061 | | E(DIHE)=1914.458 E(IMPR)=185.275 E(VDW )=533.252 E(ELEC)=-19165.951 | | E(HARM)=0.000 E(CDIH)=23.383 E(NCS )=0.000 E(NOE )=69.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.536 E(kin)=44.905 temperature=2.528 | | Etotal =61.841 grad(E)=0.223 E(BOND)=51.091 E(ANGL)=37.693 | | E(DIHE)=10.566 E(IMPR)=9.841 E(VDW )=41.364 E(ELEC)=55.294 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=7.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2116.162 E(kin)=8893.101 temperature=500.667 | | Etotal =-11009.264 grad(E)=34.678 E(BOND)=2744.026 E(ANGL)=2377.843 | | E(DIHE)=1963.475 E(IMPR)=202.314 E(VDW )=551.055 E(ELEC)=-18942.612 | | E(HARM)=0.000 E(CDIH)=22.474 E(NCS )=0.000 E(NOE )=72.161 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=630.649 E(kin)=59.401 temperature=3.344 | | Etotal =618.863 grad(E)=0.675 E(BOND)=97.070 E(ANGL)=56.993 | | E(DIHE)=103.249 E(IMPR)=13.852 E(VDW )=140.941 E(ELEC)=359.386 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=11.035 | | 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 699128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2532.327 E(kin)=8916.343 temperature=501.976 | | Etotal =-11448.670 grad(E)=33.829 E(BOND)=2633.530 E(ANGL)=2327.244 | | E(DIHE)=1869.610 E(IMPR)=179.911 E(VDW )=374.688 E(ELEC)=-18927.148 | | E(HARM)=0.000 E(CDIH)=24.265 E(NCS )=0.000 E(NOE )=69.229 | | 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)=-2575.673 E(kin)=8872.188 temperature=499.490 | | Etotal =-11447.861 grad(E)=34.225 E(BOND)=2680.569 E(ANGL)=2369.572 | | E(DIHE)=1878.234 E(IMPR)=185.221 E(VDW )=376.296 E(ELEC)=-19033.912 | | E(HARM)=0.000 E(CDIH)=27.869 E(NCS )=0.000 E(NOE )=68.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.956 E(kin)=48.263 temperature=2.717 | | Etotal =52.658 grad(E)=0.230 E(BOND)=44.155 E(ANGL)=41.212 | | E(DIHE)=14.266 E(IMPR)=8.986 E(VDW )=16.279 E(ELEC)=49.976 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=5.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2133.181 E(kin)=8892.327 temperature=500.623 | | Etotal =-11025.508 grad(E)=34.661 E(BOND)=2741.676 E(ANGL)=2377.537 | | E(DIHE)=1960.318 E(IMPR)=201.681 E(VDW )=544.582 E(ELEC)=-18945.993 | | E(HARM)=0.000 E(CDIH)=22.674 E(NCS )=0.000 E(NOE )=72.018 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=624.933 E(kin)=59.158 temperature=3.330 | | Etotal =613.001 grad(E)=0.669 E(BOND)=96.382 E(ANGL)=56.509 | | E(DIHE)=102.627 E(IMPR)=14.078 E(VDW )=142.224 E(ELEC)=353.220 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=10.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2457.146 E(kin)=8925.180 temperature=502.473 | | Etotal =-11382.326 grad(E)=34.418 E(BOND)=2628.165 E(ANGL)=2371.226 | | E(DIHE)=1900.322 E(IMPR)=187.512 E(VDW )=262.695 E(ELEC)=-18840.690 | | E(HARM)=0.000 E(CDIH)=31.644 E(NCS )=0.000 E(NOE )=76.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2480.997 E(kin)=8874.517 temperature=499.621 | | Etotal =-11355.514 grad(E)=34.272 E(BOND)=2677.740 E(ANGL)=2361.390 | | E(DIHE)=1879.747 E(IMPR)=192.907 E(VDW )=325.545 E(ELEC)=-18887.548 | | E(HARM)=0.000 E(CDIH)=23.068 E(NCS )=0.000 E(NOE )=71.639 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.503 E(kin)=48.696 temperature=2.742 | | Etotal =52.328 grad(E)=0.384 E(BOND)=52.434 E(ANGL)=40.639 | | E(DIHE)=9.246 E(IMPR)=7.354 E(VDW )=32.702 E(ELEC)=44.945 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=7.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2145.603 E(kin)=8891.691 temperature=500.588 | | Etotal =-11037.294 grad(E)=34.647 E(BOND)=2739.393 E(ANGL)=2376.960 | | E(DIHE)=1957.440 E(IMPR)=201.367 E(VDW )=536.759 E(ELEC)=-18943.906 | | E(HARM)=0.000 E(CDIH)=22.688 E(NCS )=0.000 E(NOE )=72.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=617.068 E(kin)=58.909 temperature=3.316 | | Etotal =605.143 grad(E)=0.665 E(BOND)=95.899 E(ANGL)=56.100 | | E(DIHE)=101.896 E(IMPR)=13.989 E(VDW )=145.588 E(ELEC)=347.128 | | E(HARM)=0.000 E(CDIH)=5.778 E(NCS )=0.000 E(NOE )=10.811 | | 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 697332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2596.363 E(kin)=8945.371 temperature=503.610 | | Etotal =-11541.734 grad(E)=34.611 E(BOND)=2738.341 E(ANGL)=2312.405 | | E(DIHE)=1866.754 E(IMPR)=177.698 E(VDW )=320.925 E(ELEC)=-19042.804 | | E(HARM)=0.000 E(CDIH)=11.150 E(NCS )=0.000 E(NOE )=73.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2523.687 E(kin)=8900.592 temperature=501.089 | | Etotal =-11424.280 grad(E)=34.268 E(BOND)=2689.160 E(ANGL)=2387.465 | | E(DIHE)=1882.675 E(IMPR)=189.468 E(VDW )=343.173 E(ELEC)=-19012.438 | | E(HARM)=0.000 E(CDIH)=25.325 E(NCS )=0.000 E(NOE )=70.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.101 E(kin)=61.394 temperature=3.456 | | Etotal =68.273 grad(E)=0.271 E(BOND)=47.322 E(ANGL)=60.219 | | E(DIHE)=13.616 E(IMPR)=4.632 E(VDW )=32.889 E(ELEC)=61.898 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=10.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2158.641 E(kin)=8891.998 temperature=500.605 | | Etotal =-11050.638 grad(E)=34.634 E(BOND)=2737.661 E(ANGL)=2377.322 | | E(DIHE)=1954.862 E(IMPR)=200.957 E(VDW )=530.084 E(ELEC)=-18946.269 | | E(HARM)=0.000 E(CDIH)=22.779 E(NCS )=0.000 E(NOE )=71.966 | | 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 1450 steps ----------------------- | E(kin)+E(total)=610.272 E(kin)=59.019 temperature=3.323 | | Etotal =598.930 grad(E)=0.659 E(BOND)=95.083 E(ANGL)=56.280 | | E(DIHE)=101.080 E(IMPR)=13.943 E(VDW )=147.479 E(ELEC)=341.514 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=10.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2637.345 E(kin)=8859.466 temperature=498.773 | | Etotal =-11496.811 grad(E)=34.606 E(BOND)=2731.393 E(ANGL)=2426.715 | | E(DIHE)=1892.126 E(IMPR)=191.095 E(VDW )=345.575 E(ELEC)=-19172.786 | | E(HARM)=0.000 E(CDIH)=29.819 E(NCS )=0.000 E(NOE )=59.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2611.113 E(kin)=8883.431 temperature=500.123 | | Etotal =-11494.544 grad(E)=34.228 E(BOND)=2682.691 E(ANGL)=2379.240 | | E(DIHE)=1862.808 E(IMPR)=186.852 E(VDW )=359.650 E(ELEC)=-19067.681 | | E(HARM)=0.000 E(CDIH)=23.247 E(NCS )=0.000 E(NOE )=78.649 | | 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)=27.264 E(kin)=44.551 temperature=2.508 | | Etotal =50.789 grad(E)=0.245 E(BOND)=42.139 E(ANGL)=39.174 | | E(DIHE)=10.046 E(IMPR)=5.534 E(VDW )=39.786 E(ELEC)=73.784 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=8.392 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2173.723 E(kin)=8891.712 temperature=500.589 | | Etotal =-11065.435 grad(E)=34.620 E(BOND)=2735.828 E(ANGL)=2377.386 | | E(DIHE)=1951.794 E(IMPR)=200.487 E(VDW )=524.403 E(ELEC)=-18950.316 | | E(HARM)=0.000 E(CDIH)=22.795 E(NCS )=0.000 E(NOE )=72.188 | | 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 1500 steps ----------------------- | E(kin)+E(total)=605.507 E(kin)=58.614 temperature=3.300 | | Etotal =594.303 grad(E)=0.654 E(BOND)=94.319 E(ANGL)=55.795 | | E(DIHE)=100.762 E(IMPR)=13.977 E(VDW )=148.370 E(ELEC)=336.750 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=10.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2537.800 E(kin)=8839.979 temperature=497.676 | | Etotal =-11377.779 grad(E)=34.427 E(BOND)=2726.370 E(ANGL)=2389.964 | | E(DIHE)=1898.275 E(IMPR)=200.713 E(VDW )=338.803 E(ELEC)=-19050.322 | | E(HARM)=0.000 E(CDIH)=37.965 E(NCS )=0.000 E(NOE )=80.453 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2595.694 E(kin)=8868.726 temperature=499.295 | | Etotal =-11464.421 grad(E)=34.222 E(BOND)=2682.343 E(ANGL)=2392.142 | | E(DIHE)=1893.423 E(IMPR)=204.329 E(VDW )=337.511 E(ELEC)=-19069.014 | | E(HARM)=0.000 E(CDIH)=25.577 E(NCS )=0.000 E(NOE )=69.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.261 E(kin)=49.602 temperature=2.793 | | Etotal =62.466 grad(E)=0.318 E(BOND)=46.822 E(ANGL)=38.069 | | E(DIHE)=7.081 E(IMPR)=7.300 E(VDW )=19.173 E(ELEC)=56.359 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=5.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2187.335 E(kin)=8890.971 temperature=500.547 | | Etotal =-11078.306 grad(E)=34.608 E(BOND)=2734.103 E(ANGL)=2377.862 | | E(DIHE)=1949.911 E(IMPR)=200.611 E(VDW )=518.374 E(ELEC)=-18954.145 | | E(HARM)=0.000 E(CDIH)=22.884 E(NCS )=0.000 E(NOE )=72.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=600.348 E(kin)=58.486 temperature=3.293 | | Etotal =588.980 grad(E)=0.649 E(BOND)=93.643 E(ANGL)=55.373 | | E(DIHE)=99.667 E(IMPR)=13.828 E(VDW )=149.686 E(ELEC)=332.091 | | E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=10.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2518.413 E(kin)=8864.613 temperature=499.063 | | Etotal =-11383.026 grad(E)=34.377 E(BOND)=2714.418 E(ANGL)=2427.603 | | E(DIHE)=1873.795 E(IMPR)=196.668 E(VDW )=378.991 E(ELEC)=-19102.722 | | E(HARM)=0.000 E(CDIH)=27.632 E(NCS )=0.000 E(NOE )=100.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2541.693 E(kin)=8878.790 temperature=499.861 | | Etotal =-11420.482 grad(E)=34.299 E(BOND)=2693.452 E(ANGL)=2414.019 | | E(DIHE)=1882.372 E(IMPR)=197.046 E(VDW )=319.751 E(ELEC)=-19032.277 | | E(HARM)=0.000 E(CDIH)=25.115 E(NCS )=0.000 E(NOE )=80.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.278 E(kin)=33.701 temperature=1.897 | | Etotal =37.463 grad(E)=0.230 E(BOND)=41.653 E(ANGL)=33.076 | | E(DIHE)=10.542 E(IMPR)=3.563 E(VDW )=31.610 E(ELEC)=39.908 | | E(HARM)=0.000 E(CDIH)=3.672 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2198.409 E(kin)=8890.590 temperature=500.526 | | Etotal =-11088.999 grad(E)=34.598 E(BOND)=2732.833 E(ANGL)=2378.992 | | E(DIHE)=1947.800 E(IMPR)=200.499 E(VDW )=512.167 E(ELEC)=-18956.587 | | E(HARM)=0.000 E(CDIH)=22.954 E(NCS )=0.000 E(NOE )=72.343 | | 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 1600 steps ----------------------- | E(kin)+E(total)=594.107 E(kin)=57.912 temperature=3.260 | | Etotal =582.791 grad(E)=0.643 E(BOND)=92.732 E(ANGL)=55.174 | | E(DIHE)=98.816 E(IMPR)=13.639 E(VDW )=151.430 E(ELEC)=327.220 | | E(HARM)=0.000 E(CDIH)=5.760 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 | ------------------------------------------------------------------------------- NBONDS: found 691100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2444.788 E(kin)=8886.814 temperature=500.313 | | Etotal =-11331.602 grad(E)=34.339 E(BOND)=2761.055 E(ANGL)=2436.982 | | E(DIHE)=1863.326 E(IMPR)=210.879 E(VDW )=470.778 E(ELEC)=-19167.155 | | E(HARM)=0.000 E(CDIH)=23.482 E(NCS )=0.000 E(NOE )=69.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2517.485 E(kin)=8872.832 temperature=499.526 | | Etotal =-11390.317 grad(E)=34.284 E(BOND)=2692.884 E(ANGL)=2418.431 | | E(DIHE)=1875.874 E(IMPR)=206.207 E(VDW )=391.977 E(ELEC)=-19067.318 | | E(HARM)=0.000 E(CDIH)=26.555 E(NCS )=0.000 E(NOE )=65.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.290 E(kin)=35.789 temperature=2.015 | | Etotal =56.859 grad(E)=0.257 E(BOND)=42.621 E(ANGL)=36.024 | | E(DIHE)=9.461 E(IMPR)=3.287 E(VDW )=52.155 E(ELEC)=67.109 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=10.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2208.078 E(kin)=8890.052 temperature=500.495 | | Etotal =-11098.129 grad(E)=34.588 E(BOND)=2731.622 E(ANGL)=2380.187 | | E(DIHE)=1945.621 E(IMPR)=200.672 E(VDW )=508.525 E(ELEC)=-18959.942 | | E(HARM)=0.000 E(CDIH)=23.063 E(NCS )=0.000 E(NOE )=72.122 | | 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 1650 steps ----------------------- | E(kin)+E(total)=587.623 E(kin)=57.447 temperature=3.234 | | Etotal =576.298 grad(E)=0.637 E(BOND)=91.873 E(ANGL)=55.108 | | E(DIHE)=98.099 E(IMPR)=13.479 E(VDW )=150.809 E(ELEC)=322.994 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=10.895 | | 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 689771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2561.770 E(kin)=8887.716 temperature=500.364 | | Etotal =-11449.487 grad(E)=34.176 E(BOND)=2785.440 E(ANGL)=2325.730 | | E(DIHE)=1880.537 E(IMPR)=205.664 E(VDW )=390.494 E(ELEC)=-19133.867 | | E(HARM)=0.000 E(CDIH)=32.793 E(NCS )=0.000 E(NOE )=63.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2509.907 E(kin)=8894.817 temperature=500.764 | | Etotal =-11404.725 grad(E)=34.409 E(BOND)=2702.404 E(ANGL)=2411.906 | | E(DIHE)=1869.322 E(IMPR)=206.108 E(VDW )=371.361 E(ELEC)=-19058.848 | | E(HARM)=0.000 E(CDIH)=24.911 E(NCS )=0.000 E(NOE )=68.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.791 E(kin)=41.656 temperature=2.345 | | Etotal =47.154 grad(E)=0.267 E(BOND)=57.924 E(ANGL)=33.784 | | E(DIHE)=6.694 E(IMPR)=3.446 E(VDW )=34.842 E(ELEC)=42.431 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=6.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2216.955 E(kin)=8890.192 temperature=500.503 | | Etotal =-11107.147 grad(E)=34.583 E(BOND)=2730.763 E(ANGL)=2381.120 | | E(DIHE)=1943.377 E(IMPR)=200.832 E(VDW )=504.491 E(ELEC)=-18962.851 | | E(HARM)=0.000 E(CDIH)=23.118 E(NCS )=0.000 E(NOE )=72.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=581.180 E(kin)=57.051 temperature=3.212 | | Etotal =570.175 grad(E)=0.630 E(BOND)=91.189 E(ANGL)=54.863 | | E(DIHE)=97.509 E(IMPR)=13.324 E(VDW )=150.489 E(ELEC)=318.730 | | E(HARM)=0.000 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=10.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2420.824 E(kin)=8875.560 temperature=499.679 | | Etotal =-11296.385 grad(E)=34.216 E(BOND)=2712.611 E(ANGL)=2370.101 | | E(DIHE)=1837.715 E(IMPR)=203.157 E(VDW )=298.595 E(ELEC)=-18802.653 | | E(HARM)=0.000 E(CDIH)=21.091 E(NCS )=0.000 E(NOE )=62.998 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2468.800 E(kin)=8863.441 temperature=498.997 | | Etotal =-11332.240 grad(E)=34.507 E(BOND)=2716.172 E(ANGL)=2390.411 | | E(DIHE)=1874.255 E(IMPR)=201.044 E(VDW )=354.493 E(ELEC)=-18955.138 | | E(HARM)=0.000 E(CDIH)=20.591 E(NCS )=0.000 E(NOE )=65.931 | | 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)=41.342 E(kin)=46.100 temperature=2.595 | | Etotal =53.567 grad(E)=0.232 E(BOND)=48.897 E(ANGL)=35.565 | | E(DIHE)=14.088 E(IMPR)=3.584 E(VDW )=48.293 E(ELEC)=74.238 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=7.466 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2224.150 E(kin)=8889.428 temperature=500.460 | | Etotal =-11113.578 grad(E)=34.581 E(BOND)=2730.346 E(ANGL)=2381.385 | | E(DIHE)=1941.402 E(IMPR)=200.838 E(VDW )=500.205 E(ELEC)=-18962.631 | | E(HARM)=0.000 E(CDIH)=23.045 E(NCS )=0.000 E(NOE )=71.831 | | 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 1750 steps ----------------------- | E(kin)+E(total)=574.394 E(kin)=56.942 temperature=3.206 | | Etotal =563.294 grad(E)=0.622 E(BOND)=90.289 E(ANGL)=54.428 | | E(DIHE)=96.822 E(IMPR)=13.146 E(VDW )=150.636 E(ELEC)=314.397 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=10.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2307.419 E(kin)=8798.336 temperature=495.332 | | Etotal =-11105.756 grad(E)=34.793 E(BOND)=2860.820 E(ANGL)=2370.690 | | E(DIHE)=1855.367 E(IMPR)=200.783 E(VDW )=320.961 E(ELEC)=-18808.494 | | E(HARM)=0.000 E(CDIH)=18.057 E(NCS )=0.000 E(NOE )=76.060 | | 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)=-2345.235 E(kin)=8867.064 temperature=499.201 | | Etotal =-11212.298 grad(E)=34.677 E(BOND)=2733.634 E(ANGL)=2388.083 | | E(DIHE)=1840.847 E(IMPR)=198.251 E(VDW )=307.495 E(ELEC)=-18768.386 | | E(HARM)=0.000 E(CDIH)=24.132 E(NCS )=0.000 E(NOE )=63.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.456 E(kin)=54.545 temperature=3.071 | | Etotal =61.878 grad(E)=0.386 E(BOND)=49.475 E(ANGL)=32.929 | | E(DIHE)=10.436 E(IMPR)=6.261 E(VDW )=11.385 E(ELEC)=42.101 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=3.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2227.514 E(kin)=8888.806 temperature=500.425 | | Etotal =-11116.320 grad(E)=34.584 E(BOND)=2730.437 E(ANGL)=2381.571 | | E(DIHE)=1938.609 E(IMPR)=200.766 E(VDW )=494.852 E(ELEC)=-18957.235 | | E(HARM)=0.000 E(CDIH)=23.076 E(NCS )=0.000 E(NOE )=71.604 | | 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 1800 steps ----------------------- | E(kin)+E(total)=566.736 E(kin)=56.996 temperature=3.209 | | Etotal =555.747 grad(E)=0.617 E(BOND)=89.409 E(ANGL)=53.958 | | E(DIHE)=96.903 E(IMPR)=13.011 E(VDW )=151.879 E(ELEC)=311.717 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=10.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2307.167 E(kin)=8999.709 temperature=506.669 | | Etotal =-11306.876 grad(E)=34.310 E(BOND)=2731.729 E(ANGL)=2371.152 | | E(DIHE)=1880.515 E(IMPR)=183.391 E(VDW )=463.437 E(ELEC)=-19049.599 | | E(HARM)=0.000 E(CDIH)=34.278 E(NCS )=0.000 E(NOE )=78.222 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2283.853 E(kin)=8884.931 temperature=500.207 | | Etotal =-11168.784 grad(E)=34.776 E(BOND)=2748.639 E(ANGL)=2411.633 | | E(DIHE)=1884.312 E(IMPR)=199.216 E(VDW )=382.557 E(ELEC)=-18893.731 | | E(HARM)=0.000 E(CDIH)=25.520 E(NCS )=0.000 E(NOE )=73.070 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.472 E(kin)=45.173 temperature=2.543 | | Etotal =48.511 grad(E)=0.224 E(BOND)=45.351 E(ANGL)=38.802 | | E(DIHE)=18.632 E(IMPR)=9.827 E(VDW )=75.606 E(ELEC)=100.177 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=6.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2229.037 E(kin)=8888.702 temperature=500.419 | | Etotal =-11117.738 grad(E)=34.589 E(BOND)=2730.929 E(ANGL)=2382.384 | | E(DIHE)=1937.141 E(IMPR)=200.724 E(VDW )=491.817 E(ELEC)=-18955.519 | | E(HARM)=0.000 E(CDIH)=23.142 E(NCS )=0.000 E(NOE )=71.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=559.108 E(kin)=56.712 temperature=3.193 | | Etotal =548.310 grad(E)=0.610 E(BOND)=88.556 E(ANGL)=53.826 | | E(DIHE)=96.038 E(IMPR)=12.938 E(VDW )=151.427 E(ELEC)=308.089 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=10.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2409.923 E(kin)=8947.379 temperature=503.723 | | Etotal =-11357.302 grad(E)=34.827 E(BOND)=2794.309 E(ANGL)=2319.662 | | E(DIHE)=1860.362 E(IMPR)=187.171 E(VDW )=285.064 E(ELEC)=-18887.584 | | E(HARM)=0.000 E(CDIH)=24.206 E(NCS )=0.000 E(NOE )=59.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2312.719 E(kin)=8894.609 temperature=500.752 | | Etotal =-11207.328 grad(E)=34.795 E(BOND)=2745.813 E(ANGL)=2406.767 | | E(DIHE)=1876.738 E(IMPR)=190.723 E(VDW )=381.927 E(ELEC)=-18903.900 | | E(HARM)=0.000 E(CDIH)=23.156 E(NCS )=0.000 E(NOE )=71.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.307 E(kin)=58.567 temperature=3.297 | | Etotal =76.928 grad(E)=0.376 E(BOND)=44.249 E(ANGL)=51.569 | | E(DIHE)=9.251 E(IMPR)=7.672 E(VDW )=48.488 E(ELEC)=43.414 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=8.719 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2231.239 E(kin)=8888.857 temperature=500.428 | | Etotal =-11120.096 grad(E)=34.594 E(BOND)=2731.321 E(ANGL)=2383.026 | | E(DIHE)=1935.552 E(IMPR)=200.461 E(VDW )=488.925 E(ELEC)=-18954.160 | | E(HARM)=0.000 E(CDIH)=23.142 E(NCS )=0.000 E(NOE )=71.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=551.889 E(kin)=56.769 temperature=3.196 | | Etotal =541.381 grad(E)=0.606 E(BOND)=87.710 E(ANGL)=53.909 | | E(DIHE)=95.270 E(IMPR)=12.927 E(VDW )=150.658 E(ELEC)=304.202 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=10.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2334.314 E(kin)=8999.907 temperature=506.680 | | Etotal =-11334.221 grad(E)=33.916 E(BOND)=2661.441 E(ANGL)=2294.806 | | E(DIHE)=1892.349 E(IMPR)=182.939 E(VDW )=353.333 E(ELEC)=-18809.176 | | E(HARM)=0.000 E(CDIH)=22.923 E(NCS )=0.000 E(NOE )=67.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2393.763 E(kin)=8870.697 temperature=499.406 | | Etotal =-11264.461 grad(E)=34.664 E(BOND)=2724.523 E(ANGL)=2335.817 | | E(DIHE)=1870.712 E(IMPR)=187.712 E(VDW )=344.104 E(ELEC)=-18815.995 | | E(HARM)=0.000 E(CDIH)=22.403 E(NCS )=0.000 E(NOE )=66.262 | | 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)=54.870 E(kin)=59.023 temperature=3.323 | | Etotal =79.719 grad(E)=0.345 E(BOND)=44.575 E(ANGL)=41.874 | | E(DIHE)=13.615 E(IMPR)=8.257 E(VDW )=21.589 E(ELEC)=27.430 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=6.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2235.406 E(kin)=8888.392 temperature=500.402 | | Etotal =-11123.798 grad(E)=34.596 E(BOND)=2731.146 E(ANGL)=2381.815 | | E(DIHE)=1933.889 E(IMPR)=200.134 E(VDW )=485.212 E(ELEC)=-18950.618 | | E(HARM)=0.000 E(CDIH)=23.123 E(NCS )=0.000 E(NOE )=71.500 | | 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 1950 steps ----------------------- | E(kin)+E(total)=545.444 E(kin)=56.901 temperature=3.203 | | Etotal =535.035 grad(E)=0.601 E(BOND)=86.878 E(ANGL)=54.151 | | E(DIHE)=94.623 E(IMPR)=12.986 E(VDW )=150.505 E(ELEC)=301.102 | | E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=10.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2429.676 E(kin)=8906.700 temperature=501.433 | | Etotal =-11336.377 grad(E)=34.234 E(BOND)=2737.672 E(ANGL)=2405.581 | | E(DIHE)=1844.488 E(IMPR)=186.552 E(VDW )=333.622 E(ELEC)=-18919.667 | | E(HARM)=0.000 E(CDIH)=10.306 E(NCS )=0.000 E(NOE )=65.070 | | 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)=-2367.005 E(kin)=8891.673 temperature=500.587 | | Etotal =-11258.677 grad(E)=34.680 E(BOND)=2725.032 E(ANGL)=2400.446 | | E(DIHE)=1862.734 E(IMPR)=187.058 E(VDW )=323.345 E(ELEC)=-18856.483 | | E(HARM)=0.000 E(CDIH)=23.820 E(NCS )=0.000 E(NOE )=75.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.473 E(kin)=53.361 temperature=3.004 | | Etotal =70.494 grad(E)=0.373 E(BOND)=32.852 E(ANGL)=49.530 | | E(DIHE)=12.590 E(IMPR)=4.479 E(VDW )=27.086 E(ELEC)=33.958 | | E(HARM)=0.000 E(CDIH)=6.562 E(NCS )=0.000 E(NOE )=6.307 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2238.696 E(kin)=8888.474 temperature=500.406 | | Etotal =-11127.170 grad(E)=34.598 E(BOND)=2730.994 E(ANGL)=2382.281 | | E(DIHE)=1932.110 E(IMPR)=199.807 E(VDW )=481.165 E(ELEC)=-18948.264 | | E(HARM)=0.000 E(CDIH)=23.141 E(NCS )=0.000 E(NOE )=71.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=539.016 E(kin)=56.817 temperature=3.199 | | Etotal =528.841 grad(E)=0.597 E(BOND)=85.948 E(ANGL)=54.119 | | E(DIHE)=94.111 E(IMPR)=13.003 E(VDW )=150.806 E(ELEC)=297.726 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=10.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5959 SELRPN: 0 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : 0.02660 -0.01996 0.02590 ang. mom. [amu A/ps] : 100294.50797-439737.96498-217031.70994 kin. ener. [Kcal/mol] : 0.63268 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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 15047 exclusions, 5050 interactions(1-4) and 9997 GB exclusions NBONDS: found 683147 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)=-1126.765 E(kin)=8885.696 temperature=500.250 | | Etotal =-10012.461 grad(E)=33.744 E(BOND)=2689.696 E(ANGL)=2473.193 | | E(DIHE)=3074.147 E(IMPR)=261.172 E(VDW )=333.622 E(ELEC)=-18919.667 | | E(HARM)=0.000 E(CDIH)=10.306 E(NCS )=0.000 E(NOE )=65.070 | | 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 683343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1006.863 E(kin)=8911.938 temperature=501.727 | | Etotal =-9918.801 grad(E)=34.748 E(BOND)=2800.802 E(ANGL)=2413.402 | | E(DIHE)=2949.559 E(IMPR)=256.025 E(VDW )=292.567 E(ELEC)=-18729.713 | | E(HARM)=0.000 E(CDIH)=17.321 E(NCS )=0.000 E(NOE )=81.236 | | 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)=-1016.595 E(kin)=8868.824 temperature=499.300 | | Etotal =-9885.419 grad(E)=35.391 E(BOND)=2811.937 E(ANGL)=2490.096 | | E(DIHE)=2984.354 E(IMPR)=245.899 E(VDW )=319.870 E(ELEC)=-18837.091 | | E(HARM)=0.000 E(CDIH)=19.117 E(NCS )=0.000 E(NOE )=80.399 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.680 E(kin)=116.204 temperature=6.542 | | Etotal =126.253 grad(E)=0.850 E(BOND)=48.107 E(ANGL)=95.659 | | E(DIHE)=32.511 E(IMPR)=11.594 E(VDW )=33.377 E(ELEC)=78.841 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=9.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1080.753 E(kin)=8990.188 temperature=506.133 | | Etotal =-10070.941 grad(E)=35.173 E(BOND)=2759.499 E(ANGL)=2433.249 | | E(DIHE)=2936.796 E(IMPR)=232.004 E(VDW )=378.393 E(ELEC)=-18912.262 | | E(HARM)=0.000 E(CDIH)=28.868 E(NCS )=0.000 E(NOE )=72.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1059.181 E(kin)=8894.375 temperature=500.739 | | Etotal =-9953.556 grad(E)=35.420 E(BOND)=2818.899 E(ANGL)=2428.038 | | E(DIHE)=2938.193 E(IMPR)=231.268 E(VDW )=333.117 E(ELEC)=-18794.494 | | E(HARM)=0.000 E(CDIH)=19.300 E(NCS )=0.000 E(NOE )=72.123 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.636 E(kin)=87.219 temperature=4.910 | | Etotal =100.427 grad(E)=0.643 E(BOND)=41.641 E(ANGL)=79.935 | | E(DIHE)=11.427 E(IMPR)=9.220 E(VDW )=24.263 E(ELEC)=40.339 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=9.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1037.888 E(kin)=8881.600 temperature=500.019 | | Etotal =-9919.488 grad(E)=35.405 E(BOND)=2815.418 E(ANGL)=2459.067 | | E(DIHE)=2961.273 E(IMPR)=238.584 E(VDW )=326.494 E(ELEC)=-18815.793 | | E(HARM)=0.000 E(CDIH)=19.208 E(NCS )=0.000 E(NOE )=76.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=54.987 E(kin)=103.530 temperature=5.829 | | Etotal =119.052 grad(E)=0.754 E(BOND)=45.125 E(ANGL)=93.450 | | E(DIHE)=33.563 E(IMPR)=12.776 E(VDW )=29.920 E(ELEC)=66.145 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=10.375 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1242.504 E(kin)=8814.564 temperature=496.245 | | Etotal =-10057.068 grad(E)=35.422 E(BOND)=2835.657 E(ANGL)=2500.251 | | E(DIHE)=2940.956 E(IMPR)=242.050 E(VDW )=342.241 E(ELEC)=-19014.430 | | E(HARM)=0.000 E(CDIH)=11.271 E(NCS )=0.000 E(NOE )=84.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1141.306 E(kin)=8899.771 temperature=501.042 | | Etotal =-10041.077 grad(E)=35.313 E(BOND)=2810.941 E(ANGL)=2463.607 | | E(DIHE)=2938.036 E(IMPR)=232.364 E(VDW )=364.763 E(ELEC)=-18944.444 | | E(HARM)=0.000 E(CDIH)=22.544 E(NCS )=0.000 E(NOE )=71.111 | | 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)=40.811 E(kin)=84.818 temperature=4.775 | | Etotal =100.710 grad(E)=0.666 E(BOND)=51.337 E(ANGL)=56.030 | | E(DIHE)=4.879 E(IMPR)=10.713 E(VDW )=30.549 E(ELEC)=40.310 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=7.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1072.361 E(kin)=8887.657 temperature=500.360 | | Etotal =-9960.017 grad(E)=35.375 E(BOND)=2813.926 E(ANGL)=2460.580 | | E(DIHE)=2953.527 E(IMPR)=236.511 E(VDW )=339.250 E(ELEC)=-18858.676 | | E(HARM)=0.000 E(CDIH)=20.320 E(NCS )=0.000 E(NOE )=74.544 | | 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 150 steps ----------------------- | E(kin)+E(total)=70.339 E(kin)=98.067 temperature=5.521 | | Etotal =126.945 grad(E)=0.727 E(BOND)=47.333 E(ANGL)=82.903 | | E(DIHE)=29.647 E(IMPR)=12.477 E(VDW )=35.119 E(ELEC)=84.478 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=9.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1292.777 E(kin)=8783.564 temperature=494.500 | | Etotal =-10076.341 grad(E)=35.753 E(BOND)=2894.514 E(ANGL)=2424.641 | | E(DIHE)=2932.871 E(IMPR)=226.752 E(VDW )=425.676 E(ELEC)=-19062.081 | | E(HARM)=0.000 E(CDIH)=18.073 E(NCS )=0.000 E(NOE )=63.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1222.394 E(kin)=8888.524 temperature=500.409 | | Etotal =-10110.918 grad(E)=35.248 E(BOND)=2809.021 E(ANGL)=2442.569 | | E(DIHE)=2924.804 E(IMPR)=239.209 E(VDW )=396.805 E(ELEC)=-19022.598 | | E(HARM)=0.000 E(CDIH)=22.466 E(NCS )=0.000 E(NOE )=76.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.257 E(kin)=53.980 temperature=3.039 | | Etotal =70.999 grad(E)=0.335 E(BOND)=39.535 E(ANGL)=53.798 | | E(DIHE)=8.179 E(IMPR)=9.516 E(VDW )=40.048 E(ELEC)=55.014 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=5.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1109.869 E(kin)=8887.873 temperature=500.373 | | Etotal =-9997.743 grad(E)=35.343 E(BOND)=2812.700 E(ANGL)=2456.077 | | E(DIHE)=2946.346 E(IMPR)=237.185 E(VDW )=353.639 E(ELEC)=-18899.657 | | E(HARM)=0.000 E(CDIH)=20.857 E(NCS )=0.000 E(NOE )=75.110 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.416 E(kin)=89.114 temperature=5.017 | | Etotal =132.726 grad(E)=0.654 E(BOND)=45.559 E(ANGL)=77.066 | | E(DIHE)=28.820 E(IMPR)=11.864 E(VDW )=44.126 E(ELEC)=105.580 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=8.979 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : 0.05610 0.04719 -0.01604 ang. mom. [amu A/ps] : 58523.54390-176878.52156-131626.34043 kin. ener. [Kcal/mol] : 2.00502 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-1443.094 E(kin)=8532.407 temperature=480.360 | | Etotal =-9975.501 grad(E)=35.274 E(BOND)=2843.619 E(ANGL)=2485.676 | | E(DIHE)=2932.871 E(IMPR)=317.453 E(VDW )=425.676 E(ELEC)=-19062.081 | | E(HARM)=0.000 E(CDIH)=18.073 E(NCS )=0.000 E(NOE )=63.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2036.379 E(kin)=8478.899 temperature=477.348 | | Etotal =-10515.278 grad(E)=34.513 E(BOND)=2732.277 E(ANGL)=2327.432 | | E(DIHE)=2928.622 E(IMPR)=261.245 E(VDW )=376.683 E(ELEC)=-19228.243 | | E(HARM)=0.000 E(CDIH)=16.939 E(NCS )=0.000 E(NOE )=69.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1801.386 E(kin)=8508.980 temperature=479.042 | | Etotal =-10310.367 grad(E)=35.056 E(BOND)=2729.127 E(ANGL)=2384.935 | | E(DIHE)=2919.206 E(IMPR)=271.539 E(VDW )=356.299 E(ELEC)=-19059.756 | | E(HARM)=0.000 E(CDIH)=20.679 E(NCS )=0.000 E(NOE )=67.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.191 E(kin)=61.792 temperature=3.479 | | Etotal =146.425 grad(E)=0.352 E(BOND)=43.275 E(ANGL)=58.339 | | E(DIHE)=8.404 E(IMPR)=12.835 E(VDW )=23.804 E(ELEC)=73.579 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=3.714 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2150.947 E(kin)=8503.821 temperature=478.751 | | Etotal =-10654.768 grad(E)=34.659 E(BOND)=2769.051 E(ANGL)=2355.365 | | E(DIHE)=2893.361 E(IMPR)=271.205 E(VDW )=410.502 E(ELEC)=-19435.363 | | E(HARM)=0.000 E(CDIH)=14.906 E(NCS )=0.000 E(NOE )=66.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2101.490 E(kin)=8452.794 temperature=475.878 | | Etotal =-10554.284 grad(E)=34.777 E(BOND)=2705.247 E(ANGL)=2364.363 | | E(DIHE)=2924.062 E(IMPR)=264.235 E(VDW )=407.989 E(ELEC)=-19314.747 | | E(HARM)=0.000 E(CDIH)=23.197 E(NCS )=0.000 E(NOE )=71.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.022 E(kin)=45.636 temperature=2.569 | | Etotal =54.739 grad(E)=0.267 E(BOND)=41.910 E(ANGL)=36.271 | | E(DIHE)=17.236 E(IMPR)=6.854 E(VDW )=23.564 E(ELEC)=43.802 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=10.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1951.438 E(kin)=8480.887 temperature=477.460 | | Etotal =-10432.325 grad(E)=34.916 E(BOND)=2717.187 E(ANGL)=2374.649 | | E(DIHE)=2921.634 E(IMPR)=267.887 E(VDW )=382.144 E(ELEC)=-19187.252 | | E(HARM)=0.000 E(CDIH)=21.938 E(NCS )=0.000 E(NOE )=69.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.017 E(kin)=61.153 temperature=3.443 | | Etotal =164.597 grad(E)=0.342 E(BOND)=44.240 E(ANGL)=49.652 | | E(DIHE)=13.775 E(IMPR)=10.918 E(VDW )=35.056 E(ELEC)=141.143 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=7.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2228.639 E(kin)=8412.267 temperature=473.597 | | Etotal =-10640.905 grad(E)=34.671 E(BOND)=2716.204 E(ANGL)=2318.362 | | E(DIHE)=2928.264 E(IMPR)=246.683 E(VDW )=296.863 E(ELEC)=-19235.284 | | E(HARM)=0.000 E(CDIH)=19.502 E(NCS )=0.000 E(NOE )=68.500 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2213.212 E(kin)=8444.348 temperature=475.403 | | Etotal =-10657.560 grad(E)=34.641 E(BOND)=2692.827 E(ANGL)=2325.047 | | E(DIHE)=2912.440 E(IMPR)=266.992 E(VDW )=409.655 E(ELEC)=-19351.387 | | E(HARM)=0.000 E(CDIH)=17.260 E(NCS )=0.000 E(NOE )=69.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.007 E(kin)=32.859 temperature=1.850 | | Etotal =29.785 grad(E)=0.102 E(BOND)=41.803 E(ANGL)=44.186 | | E(DIHE)=16.440 E(IMPR)=10.521 E(VDW )=56.998 E(ELEC)=56.652 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=6.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2038.696 E(kin)=8468.707 temperature=476.774 | | Etotal =-10507.403 grad(E)=34.825 E(BOND)=2709.067 E(ANGL)=2358.115 | | E(DIHE)=2918.569 E(IMPR)=267.589 E(VDW )=391.315 E(ELEC)=-19241.963 | | E(HARM)=0.000 E(CDIH)=20.379 E(NCS )=0.000 E(NOE )=69.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=199.791 E(kin)=56.122 temperature=3.160 | | Etotal =172.136 grad(E)=0.313 E(BOND)=44.935 E(ANGL)=53.302 | | E(DIHE)=15.342 E(IMPR)=10.795 E(VDW )=45.502 E(ELEC)=142.609 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=7.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2261.794 E(kin)=8416.814 temperature=473.853 | | Etotal =-10678.608 grad(E)=34.365 E(BOND)=2690.761 E(ANGL)=2309.624 | | E(DIHE)=2895.901 E(IMPR)=257.497 E(VDW )=428.819 E(ELEC)=-19346.729 | | E(HARM)=0.000 E(CDIH)=14.547 E(NCS )=0.000 E(NOE )=70.970 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2280.453 E(kin)=8440.821 temperature=475.204 | | Etotal =-10721.275 grad(E)=34.509 E(BOND)=2676.633 E(ANGL)=2323.405 | | E(DIHE)=2912.240 E(IMPR)=256.933 E(VDW )=310.656 E(ELEC)=-19289.596 | | E(HARM)=0.000 E(CDIH)=19.165 E(NCS )=0.000 E(NOE )=69.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.395 E(kin)=56.553 temperature=3.184 | | Etotal =59.475 grad(E)=0.172 E(BOND)=52.463 E(ANGL)=36.859 | | E(DIHE)=10.886 E(IMPR)=9.391 E(VDW )=51.221 E(ELEC)=74.815 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=8.842 | | 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)=-2099.135 E(kin)=8461.736 temperature=476.382 | | Etotal =-10560.871 grad(E)=34.746 E(BOND)=2700.958 E(ANGL)=2349.437 | | E(DIHE)=2916.987 E(IMPR)=264.925 E(VDW )=371.150 E(ELEC)=-19253.872 | | E(HARM)=0.000 E(CDIH)=20.075 E(NCS )=0.000 E(NOE )=69.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=203.045 E(kin)=57.512 temperature=3.238 | | Etotal =177.999 grad(E)=0.316 E(BOND)=48.986 E(ANGL)=51.926 | | E(DIHE)=14.617 E(IMPR)=11.434 E(VDW )=58.554 E(ELEC)=130.682 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=7.933 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : -0.03328 -0.01871 -0.01303 ang. mom. [amu A/ps] : 87682.14794-344721.09142 22072.56115 kin. ener. [Kcal/mol] : 0.57936 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-2481.082 E(kin)=8080.008 temperature=454.891 | | Etotal =-10561.089 grad(E)=33.969 E(BOND)=2643.513 E(ANGL)=2371.393 | | E(DIHE)=2895.901 E(IMPR)=360.496 E(VDW )=428.819 E(ELEC)=-19346.729 | | E(HARM)=0.000 E(CDIH)=14.547 E(NCS )=0.000 E(NOE )=70.970 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 688054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3087.753 E(kin)=8050.298 temperature=453.219 | | Etotal =-11138.051 grad(E)=33.238 E(BOND)=2539.916 E(ANGL)=2165.438 | | E(DIHE)=2896.132 E(IMPR)=295.756 E(VDW )=394.049 E(ELEC)=-19536.136 | | E(HARM)=0.000 E(CDIH)=16.490 E(NCS )=0.000 E(NOE )=90.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2850.540 E(kin)=8067.026 temperature=454.160 | | Etotal =-10917.566 grad(E)=33.560 E(BOND)=2604.050 E(ANGL)=2227.302 | | E(DIHE)=2905.789 E(IMPR)=314.013 E(VDW )=380.478 E(ELEC)=-19448.257 | | E(HARM)=0.000 E(CDIH)=20.829 E(NCS )=0.000 E(NOE )=78.229 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.383 E(kin)=54.119 temperature=3.047 | | Etotal =167.604 grad(E)=0.286 E(BOND)=48.320 E(ANGL)=67.856 | | E(DIHE)=12.542 E(IMPR)=18.735 E(VDW )=26.730 E(ELEC)=54.081 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=9.237 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3109.576 E(kin)=7937.626 temperature=446.875 | | Etotal =-11047.202 grad(E)=33.362 E(BOND)=2545.789 E(ANGL)=2247.352 | | E(DIHE)=2884.388 E(IMPR)=332.133 E(VDW )=482.629 E(ELEC)=-19631.910 | | E(HARM)=0.000 E(CDIH)=19.758 E(NCS )=0.000 E(NOE )=72.660 | | 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)=-3137.619 E(kin)=7993.389 temperature=450.015 | | Etotal =-11131.008 grad(E)=33.251 E(BOND)=2567.910 E(ANGL)=2160.875 | | E(DIHE)=2894.034 E(IMPR)=300.466 E(VDW )=448.734 E(ELEC)=-19600.468 | | E(HARM)=0.000 E(CDIH)=20.676 E(NCS )=0.000 E(NOE )=76.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.284 E(kin)=49.914 temperature=2.810 | | Etotal =50.257 grad(E)=0.263 E(BOND)=29.420 E(ANGL)=38.002 | | E(DIHE)=7.761 E(IMPR)=11.135 E(VDW )=28.248 E(ELEC)=33.031 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=6.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2994.079 E(kin)=8030.207 temperature=452.088 | | Etotal =-11024.287 grad(E)=33.406 E(BOND)=2585.980 E(ANGL)=2194.089 | | E(DIHE)=2899.912 E(IMPR)=307.240 E(VDW )=414.606 E(ELEC)=-19524.362 | | E(HARM)=0.000 E(CDIH)=20.753 E(NCS )=0.000 E(NOE )=77.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.207 E(kin)=63.763 temperature=3.590 | | Etotal =163.395 grad(E)=0.315 E(BOND)=43.895 E(ANGL)=64.245 | | E(DIHE)=11.971 E(IMPR)=16.834 E(VDW )=43.829 E(ELEC)=88.317 | | E(HARM)=0.000 E(CDIH)=4.894 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 690118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3226.063 E(kin)=8054.710 temperature=453.467 | | Etotal =-11280.772 grad(E)=32.777 E(BOND)=2572.271 E(ANGL)=2116.060 | | E(DIHE)=2877.897 E(IMPR)=290.187 E(VDW )=424.347 E(ELEC)=-19657.777 | | E(HARM)=0.000 E(CDIH)=23.154 E(NCS )=0.000 E(NOE )=73.089 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3152.334 E(kin)=8009.975 temperature=450.948 | | Etotal =-11162.309 grad(E)=33.284 E(BOND)=2575.188 E(ANGL)=2154.979 | | E(DIHE)=2895.552 E(IMPR)=299.110 E(VDW )=455.567 E(ELEC)=-19639.176 | | E(HARM)=0.000 E(CDIH)=18.936 E(NCS )=0.000 E(NOE )=77.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.003 E(kin)=50.986 temperature=2.870 | | Etotal =65.931 grad(E)=0.339 E(BOND)=36.381 E(ANGL)=48.005 | | E(DIHE)=8.635 E(IMPR)=10.212 E(VDW )=43.952 E(ELEC)=26.685 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=6.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3046.831 E(kin)=8023.463 temperature=451.708 | | Etotal =-11070.294 grad(E)=33.365 E(BOND)=2582.383 E(ANGL)=2181.052 | | E(DIHE)=2898.458 E(IMPR)=304.530 E(VDW )=428.260 E(ELEC)=-19562.634 | | E(HARM)=0.000 E(CDIH)=20.147 E(NCS )=0.000 E(NOE )=77.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.077 E(kin)=60.564 temperature=3.410 | | Etotal =153.235 grad(E)=0.328 E(BOND)=41.852 E(ANGL)=62.126 | | E(DIHE)=11.163 E(IMPR)=15.439 E(VDW )=47.931 E(ELEC)=91.470 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=7.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3293.170 E(kin)=8035.532 temperature=452.387 | | Etotal =-11328.702 grad(E)=32.617 E(BOND)=2546.131 E(ANGL)=2102.842 | | E(DIHE)=2922.119 E(IMPR)=312.576 E(VDW )=520.624 E(ELEC)=-19839.161 | | E(HARM)=0.000 E(CDIH)=34.517 E(NCS )=0.000 E(NOE )=71.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3279.025 E(kin)=7999.944 temperature=450.384 | | Etotal =-11278.968 grad(E)=33.150 E(BOND)=2554.520 E(ANGL)=2159.722 | | E(DIHE)=2889.626 E(IMPR)=300.141 E(VDW )=433.620 E(ELEC)=-19712.868 | | E(HARM)=0.000 E(CDIH)=19.254 E(NCS )=0.000 E(NOE )=77.018 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.393 E(kin)=55.204 temperature=3.108 | | Etotal =65.245 grad(E)=0.456 E(BOND)=37.580 E(ANGL)=43.922 | | E(DIHE)=14.152 E(IMPR)=10.667 E(VDW )=36.512 E(ELEC)=49.156 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=6.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3104.880 E(kin)=8017.583 temperature=451.377 | | Etotal =-11122.463 grad(E)=33.311 E(BOND)=2575.417 E(ANGL)=2175.719 | | E(DIHE)=2896.250 E(IMPR)=303.433 E(VDW )=429.600 E(ELEC)=-19600.192 | | E(HARM)=0.000 E(CDIH)=19.924 E(NCS )=0.000 E(NOE )=77.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=184.901 E(kin)=60.138 temperature=3.386 | | Etotal =163.828 grad(E)=0.376 E(BOND)=42.571 E(ANGL)=58.842 | | E(DIHE)=12.576 E(IMPR)=14.520 E(VDW )=45.406 E(ELEC)=105.409 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=7.330 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : 0.02695 0.03356 0.04570 ang. mom. [amu A/ps] :-141894.53599 204540.34475-197572.47549 kin. ener. [Kcal/mol] : 1.40319 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-3609.216 E(kin)=7579.282 temperature=426.701 | | Etotal =-11188.498 grad(E)=32.328 E(BOND)=2503.311 E(ANGL)=2160.835 | | E(DIHE)=2922.119 E(IMPR)=437.607 E(VDW )=520.624 E(ELEC)=-19839.161 | | E(HARM)=0.000 E(CDIH)=34.517 E(NCS )=0.000 E(NOE )=71.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4084.811 E(kin)=7586.718 temperature=427.120 | | Etotal =-11671.529 grad(E)=31.791 E(BOND)=2466.129 E(ANGL)=2041.029 | | E(DIHE)=2879.940 E(IMPR)=342.454 E(VDW )=406.790 E(ELEC)=-19887.375 | | E(HARM)=0.000 E(CDIH)=18.927 E(NCS )=0.000 E(NOE )=60.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3893.655 E(kin)=7607.272 temperature=428.277 | | Etotal =-11500.927 grad(E)=32.292 E(BOND)=2497.705 E(ANGL)=2065.967 | | E(DIHE)=2892.712 E(IMPR)=351.303 E(VDW )=426.901 E(ELEC)=-19830.784 | | E(HARM)=0.000 E(CDIH)=21.955 E(NCS )=0.000 E(NOE )=73.313 | | 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)=159.654 E(kin)=43.011 temperature=2.421 | | Etotal =143.042 grad(E)=0.280 E(BOND)=38.458 E(ANGL)=42.094 | | E(DIHE)=11.126 E(IMPR)=22.027 E(VDW )=44.944 E(ELEC)=36.357 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=7.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4071.528 E(kin)=7543.056 temperature=424.662 | | Etotal =-11614.584 grad(E)=32.138 E(BOND)=2494.840 E(ANGL)=2028.095 | | E(DIHE)=2907.606 E(IMPR)=318.570 E(VDW )=442.952 E(ELEC)=-19877.702 | | E(HARM)=0.000 E(CDIH)=9.962 E(NCS )=0.000 E(NOE )=61.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4088.438 E(kin)=7547.654 temperature=424.921 | | Etotal =-11636.092 grad(E)=32.075 E(BOND)=2480.891 E(ANGL)=2028.777 | | E(DIHE)=2892.116 E(IMPR)=318.638 E(VDW )=449.947 E(ELEC)=-19892.874 | | E(HARM)=0.000 E(CDIH)=15.980 E(NCS )=0.000 E(NOE )=70.433 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.199 E(kin)=31.120 temperature=1.752 | | Etotal =35.904 grad(E)=0.186 E(BOND)=31.955 E(ANGL)=39.430 | | E(DIHE)=5.942 E(IMPR)=13.902 E(VDW )=8.820 E(ELEC)=37.391 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=5.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3991.047 E(kin)=7577.463 temperature=426.599 | | Etotal =-11568.509 grad(E)=32.183 E(BOND)=2489.298 E(ANGL)=2047.372 | | E(DIHE)=2892.414 E(IMPR)=334.971 E(VDW )=438.424 E(ELEC)=-19861.829 | | E(HARM)=0.000 E(CDIH)=18.968 E(NCS )=0.000 E(NOE )=71.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.713 E(kin)=47.935 temperature=2.699 | | Etotal =124.268 grad(E)=0.261 E(BOND)=36.342 E(ANGL)=44.823 | | E(DIHE)=8.924 E(IMPR)=24.616 E(VDW )=34.375 E(ELEC)=48.205 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=6.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4081.723 E(kin)=7509.544 temperature=422.775 | | Etotal =-11591.268 grad(E)=32.443 E(BOND)=2521.502 E(ANGL)=2034.806 | | E(DIHE)=2925.141 E(IMPR)=309.356 E(VDW )=483.957 E(ELEC)=-19938.885 | | E(HARM)=0.000 E(CDIH)=18.214 E(NCS )=0.000 E(NOE )=54.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4099.897 E(kin)=7551.095 temperature=425.114 | | Etotal =-11650.992 grad(E)=32.042 E(BOND)=2479.641 E(ANGL)=2031.866 | | E(DIHE)=2914.728 E(IMPR)=305.330 E(VDW )=477.398 E(ELEC)=-19942.664 | | E(HARM)=0.000 E(CDIH)=17.825 E(NCS )=0.000 E(NOE )=64.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.465 E(kin)=44.001 temperature=2.477 | | Etotal =45.509 grad(E)=0.205 E(BOND)=38.358 E(ANGL)=32.013 | | E(DIHE)=8.309 E(IMPR)=6.904 E(VDW )=18.080 E(ELEC)=35.054 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=7.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4027.330 E(kin)=7568.673 temperature=426.104 | | Etotal =-11596.004 grad(E)=32.136 E(BOND)=2486.079 E(ANGL)=2042.204 | | E(DIHE)=2899.852 E(IMPR)=325.090 E(VDW )=451.415 E(ELEC)=-19888.774 | | E(HARM)=0.000 E(CDIH)=18.587 E(NCS )=0.000 E(NOE )=69.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.206 E(kin)=48.288 temperature=2.719 | | Etotal =111.791 grad(E)=0.253 E(BOND)=37.305 E(ANGL)=41.647 | | E(DIHE)=13.666 E(IMPR)=24.801 E(VDW )=35.132 E(ELEC)=58.403 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=7.500 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4254.513 E(kin)=7564.705 temperature=425.880 | | Etotal =-11819.217 grad(E)=31.943 E(BOND)=2428.733 E(ANGL)=1996.286 | | E(DIHE)=2901.130 E(IMPR)=306.852 E(VDW )=492.879 E(ELEC)=-20021.138 | | E(HARM)=0.000 E(CDIH)=15.123 E(NCS )=0.000 E(NOE )=60.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4178.549 E(kin)=7570.740 temperature=426.220 | | Etotal =-11749.289 grad(E)=31.986 E(BOND)=2470.835 E(ANGL)=2027.711 | | E(DIHE)=2904.737 E(IMPR)=316.895 E(VDW )=468.343 E(ELEC)=-20024.967 | | E(HARM)=0.000 E(CDIH)=16.978 E(NCS )=0.000 E(NOE )=70.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.066 E(kin)=43.664 temperature=2.458 | | Etotal =86.737 grad(E)=0.228 E(BOND)=35.768 E(ANGL)=38.575 | | E(DIHE)=7.000 E(IMPR)=9.715 E(VDW )=13.558 E(ELEC)=49.405 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=8.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4065.135 E(kin)=7569.190 temperature=426.133 | | Etotal =-11634.325 grad(E)=32.099 E(BOND)=2482.268 E(ANGL)=2038.580 | | E(DIHE)=2901.073 E(IMPR)=323.041 E(VDW )=455.647 E(ELEC)=-19922.822 | | E(HARM)=0.000 E(CDIH)=18.185 E(NCS )=0.000 E(NOE )=69.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.414 E(kin)=47.183 temperature=2.656 | | Etotal =125.137 grad(E)=0.256 E(BOND)=37.512 E(ANGL)=41.379 | | E(DIHE)=12.521 E(IMPR)=22.305 E(VDW )=32.022 E(ELEC)=81.524 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=7.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : -0.01705 -0.02679 -0.02384 ang. mom. [amu A/ps] : 232924.66118 3650.57823 100735.91527 kin. ener. [Kcal/mol] : 0.56128 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-4647.143 E(kin)=7035.719 temperature=396.099 | | Etotal =-11682.863 grad(E)=31.696 E(BOND)=2387.241 E(ANGL)=2051.391 | | E(DIHE)=2901.130 E(IMPR)=429.593 E(VDW )=492.879 E(ELEC)=-20021.138 | | E(HARM)=0.000 E(CDIH)=15.123 E(NCS )=0.000 E(NOE )=60.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5002.911 E(kin)=7109.333 temperature=400.244 | | Etotal =-12112.244 grad(E)=31.081 E(BOND)=2320.793 E(ANGL)=1958.280 | | E(DIHE)=2888.126 E(IMPR)=344.041 E(VDW )=469.116 E(ELEC)=-20182.819 | | E(HARM)=0.000 E(CDIH)=14.663 E(NCS )=0.000 E(NOE )=75.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4881.965 E(kin)=7148.989 temperature=402.476 | | Etotal =-12030.954 grad(E)=31.273 E(BOND)=2360.223 E(ANGL)=1974.094 | | E(DIHE)=2895.317 E(IMPR)=357.724 E(VDW )=428.369 E(ELEC)=-20131.845 | | E(HARM)=0.000 E(CDIH)=14.709 E(NCS )=0.000 E(NOE )=70.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.932 E(kin)=68.828 temperature=3.875 | | Etotal =138.690 grad(E)=0.241 E(BOND)=51.971 E(ANGL)=34.981 | | E(DIHE)=10.826 E(IMPR)=20.251 E(VDW )=29.997 E(ELEC)=67.215 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=5.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5118.933 E(kin)=7136.786 temperature=401.789 | | Etotal =-12255.719 grad(E)=31.045 E(BOND)=2302.339 E(ANGL)=1948.091 | | E(DIHE)=2889.472 E(IMPR)=289.292 E(VDW )=552.828 E(ELEC)=-20325.124 | | E(HARM)=0.000 E(CDIH)=21.328 E(NCS )=0.000 E(NOE )=66.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5046.141 E(kin)=7121.125 temperature=400.908 | | Etotal =-12167.266 grad(E)=31.093 E(BOND)=2337.771 E(ANGL)=1945.086 | | E(DIHE)=2895.617 E(IMPR)=314.289 E(VDW )=581.762 E(ELEC)=-20328.297 | | E(HARM)=0.000 E(CDIH)=15.822 E(NCS )=0.000 E(NOE )=70.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.823 E(kin)=37.927 temperature=2.135 | | Etotal =53.393 grad(E)=0.137 E(BOND)=43.061 E(ANGL)=25.166 | | E(DIHE)=9.066 E(IMPR)=12.078 E(VDW )=39.459 E(ELEC)=68.553 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=6.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4964.053 E(kin)=7135.057 temperature=401.692 | | Etotal =-12099.110 grad(E)=31.183 E(BOND)=2348.997 E(ANGL)=1959.590 | | E(DIHE)=2895.467 E(IMPR)=336.007 E(VDW )=505.065 E(ELEC)=-20230.071 | | E(HARM)=0.000 E(CDIH)=15.265 E(NCS )=0.000 E(NOE )=70.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.229 E(kin)=57.289 temperature=3.225 | | Etotal =125.252 grad(E)=0.215 E(BOND)=49.027 E(ANGL)=33.747 | | E(DIHE)=9.986 E(IMPR)=27.380 E(VDW )=84.325 E(ELEC)=119.403 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=6.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5216.772 E(kin)=7153.058 temperature=402.705 | | Etotal =-12369.830 grad(E)=30.647 E(BOND)=2270.819 E(ANGL)=1922.700 | | E(DIHE)=2890.619 E(IMPR)=356.663 E(VDW )=510.499 E(ELEC)=-20419.549 | | E(HARM)=0.000 E(CDIH)=19.344 E(NCS )=0.000 E(NOE )=79.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5211.923 E(kin)=7116.817 temperature=400.665 | | Etotal =-12328.740 grad(E)=30.889 E(BOND)=2315.724 E(ANGL)=1948.678 | | E(DIHE)=2877.304 E(IMPR)=331.310 E(VDW )=538.204 E(ELEC)=-20428.772 | | E(HARM)=0.000 E(CDIH)=17.073 E(NCS )=0.000 E(NOE )=71.740 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.258 E(kin)=36.726 temperature=2.068 | | Etotal =38.620 grad(E)=0.193 E(BOND)=43.229 E(ANGL)=29.443 | | E(DIHE)=6.825 E(IMPR)=14.061 E(VDW )=9.091 E(ELEC)=34.898 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=4.143 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5046.676 E(kin)=7128.977 temperature=401.350 | | Etotal =-12175.653 grad(E)=31.085 E(BOND)=2337.906 E(ANGL)=1955.953 | | E(DIHE)=2889.413 E(IMPR)=334.441 E(VDW )=516.112 E(ELEC)=-20296.305 | | E(HARM)=0.000 E(CDIH)=15.868 E(NCS )=0.000 E(NOE )=70.959 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.046 E(kin)=52.072 temperature=2.932 | | Etotal =150.578 grad(E)=0.250 E(BOND)=49.713 E(ANGL)=32.782 | | E(DIHE)=12.463 E(IMPR)=23.887 E(VDW )=70.796 E(ELEC)=136.691 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=5.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5300.957 E(kin)=7137.792 temperature=401.846 | | Etotal =-12438.749 grad(E)=30.534 E(BOND)=2287.230 E(ANGL)=1878.243 | | E(DIHE)=2892.906 E(IMPR)=306.314 E(VDW )=506.791 E(ELEC)=-20390.829 | | E(HARM)=0.000 E(CDIH)=24.019 E(NCS )=0.000 E(NOE )=56.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5277.269 E(kin)=7114.805 temperature=400.552 | | Etotal =-12392.075 grad(E)=30.799 E(BOND)=2309.442 E(ANGL)=1912.562 | | E(DIHE)=2873.787 E(IMPR)=329.136 E(VDW )=478.551 E(ELEC)=-20391.292 | | E(HARM)=0.000 E(CDIH)=17.135 E(NCS )=0.000 E(NOE )=78.605 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.076 E(kin)=27.678 temperature=1.558 | | Etotal =30.344 grad(E)=0.168 E(BOND)=41.824 E(ANGL)=29.473 | | E(DIHE)=7.504 E(IMPR)=12.854 E(VDW )=20.870 E(ELEC)=37.644 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=8.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5104.325 E(kin)=7125.434 temperature=401.150 | | Etotal =-12229.759 grad(E)=31.013 E(BOND)=2330.790 E(ANGL)=1945.105 | | E(DIHE)=2885.506 E(IMPR)=333.115 E(VDW )=506.721 E(ELEC)=-20320.051 | | E(HARM)=0.000 E(CDIH)=16.185 E(NCS )=0.000 E(NOE )=72.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.619 E(kin)=47.569 temperature=2.678 | | Etotal =161.300 grad(E)=0.263 E(BOND)=49.425 E(ANGL)=37.097 | | E(DIHE)=13.280 E(IMPR)=21.783 E(VDW )=64.284 E(ELEC)=126.726 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=7.267 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : -0.02225 0.00245 0.01083 ang. mom. [amu A/ps] : 32245.34123 -31433.48063-281180.39817 kin. ener. [Kcal/mol] : 0.22008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-5585.127 E(kin)=6718.542 temperature=378.243 | | Etotal =-12303.668 grad(E)=30.380 E(BOND)=2248.639 E(ANGL)=1929.389 | | E(DIHE)=2892.906 E(IMPR)=428.839 E(VDW )=506.791 E(ELEC)=-20390.829 | | E(HARM)=0.000 E(CDIH)=24.019 E(NCS )=0.000 E(NOE )=56.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6152.014 E(kin)=6769.194 temperature=381.095 | | Etotal =-12921.209 grad(E)=29.664 E(BOND)=2201.145 E(ANGL)=1743.060 | | E(DIHE)=2914.272 E(IMPR)=300.151 E(VDW )=567.542 E(ELEC)=-20741.320 | | E(HARM)=0.000 E(CDIH)=17.629 E(NCS )=0.000 E(NOE )=76.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5897.564 E(kin)=6732.639 temperature=379.037 | | Etotal =-12630.204 grad(E)=30.076 E(BOND)=2257.602 E(ANGL)=1843.825 | | E(DIHE)=2883.797 E(IMPR)=354.704 E(VDW )=509.692 E(ELEC)=-20565.536 | | E(HARM)=0.000 E(CDIH)=15.676 E(NCS )=0.000 E(NOE )=70.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.918 E(kin)=33.876 temperature=1.907 | | Etotal =168.168 grad(E)=0.261 E(BOND)=56.217 E(ANGL)=40.852 | | E(DIHE)=10.069 E(IMPR)=27.628 E(VDW )=32.141 E(ELEC)=119.676 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=10.411 | | 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 705230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6191.431 E(kin)=6711.738 temperature=377.860 | | Etotal =-12903.169 grad(E)=29.235 E(BOND)=2163.330 E(ANGL)=1837.692 | | E(DIHE)=2908.854 E(IMPR)=319.712 E(VDW )=593.693 E(ELEC)=-20808.902 | | E(HARM)=0.000 E(CDIH)=9.794 E(NCS )=0.000 E(NOE )=72.658 | | 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)=-6173.092 E(kin)=6663.234 temperature=375.129 | | Etotal =-12836.326 grad(E)=29.728 E(BOND)=2223.836 E(ANGL)=1805.156 | | E(DIHE)=2901.765 E(IMPR)=344.814 E(VDW )=618.875 E(ELEC)=-20816.462 | | E(HARM)=0.000 E(CDIH)=15.576 E(NCS )=0.000 E(NOE )=70.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.786 E(kin)=39.684 temperature=2.234 | | Etotal =44.625 grad(E)=0.257 E(BOND)=46.741 E(ANGL)=39.658 | | E(DIHE)=7.322 E(IMPR)=18.821 E(VDW )=44.250 E(ELEC)=46.776 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=8.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6035.328 E(kin)=6697.937 temperature=377.083 | | Etotal =-12733.265 grad(E)=29.902 E(BOND)=2240.719 E(ANGL)=1824.491 | | E(DIHE)=2892.781 E(IMPR)=349.759 E(VDW )=564.283 E(ELEC)=-20690.999 | | E(HARM)=0.000 E(CDIH)=15.626 E(NCS )=0.000 E(NOE )=70.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.374 E(kin)=50.650 temperature=2.852 | | Etotal =160.492 grad(E)=0.312 E(BOND)=54.383 E(ANGL)=44.661 | | E(DIHE)=12.578 E(IMPR)=24.150 E(VDW )=66.901 E(ELEC)=154.907 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=9.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6299.301 E(kin)=6686.863 temperature=376.459 | | Etotal =-12986.164 grad(E)=29.753 E(BOND)=2220.209 E(ANGL)=1822.402 | | E(DIHE)=2880.155 E(IMPR)=364.989 E(VDW )=681.458 E(ELEC)=-21049.000 | | E(HARM)=0.000 E(CDIH)=20.726 E(NCS )=0.000 E(NOE )=72.897 | | 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)=-6194.264 E(kin)=6674.754 temperature=375.778 | | Etotal =-12869.018 grad(E)=29.729 E(BOND)=2227.571 E(ANGL)=1813.763 | | E(DIHE)=2908.048 E(IMPR)=333.898 E(VDW )=656.905 E(ELEC)=-20896.906 | | E(HARM)=0.000 E(CDIH)=16.542 E(NCS )=0.000 E(NOE )=71.162 | | 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)=41.606 E(kin)=40.977 temperature=2.307 | | Etotal =68.414 grad(E)=0.255 E(BOND)=52.358 E(ANGL)=30.925 | | E(DIHE)=10.522 E(IMPR)=13.357 E(VDW )=29.845 E(ELEC)=78.320 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=2.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6088.307 E(kin)=6690.209 temperature=376.648 | | Etotal =-12778.516 grad(E)=29.845 E(BOND)=2236.336 E(ANGL)=1820.915 | | E(DIHE)=2897.870 E(IMPR)=344.472 E(VDW )=595.157 E(ELEC)=-20759.635 | | E(HARM)=0.000 E(CDIH)=15.931 E(NCS )=0.000 E(NOE )=70.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.311 E(kin)=48.882 temperature=2.752 | | Etotal =151.087 grad(E)=0.305 E(BOND)=54.073 E(ANGL)=40.916 | | E(DIHE)=13.935 E(IMPR)=22.454 E(VDW )=72.022 E(ELEC)=165.722 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=7.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6418.798 E(kin)=6632.066 temperature=373.374 | | Etotal =-13050.865 grad(E)=29.777 E(BOND)=2274.490 E(ANGL)=1799.546 | | E(DIHE)=2914.940 E(IMPR)=329.881 E(VDW )=626.323 E(ELEC)=-21077.225 | | E(HARM)=0.000 E(CDIH)=13.695 E(NCS )=0.000 E(NOE )=67.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6405.513 E(kin)=6674.684 temperature=375.774 | | Etotal =-13080.197 grad(E)=29.478 E(BOND)=2211.470 E(ANGL)=1790.648 | | E(DIHE)=2895.591 E(IMPR)=338.384 E(VDW )=621.065 E(ELEC)=-21023.710 | | E(HARM)=0.000 E(CDIH)=15.800 E(NCS )=0.000 E(NOE )=70.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.927 E(kin)=41.155 temperature=2.317 | | Etotal =42.324 grad(E)=0.280 E(BOND)=53.280 E(ANGL)=25.763 | | E(DIHE)=9.177 E(IMPR)=13.980 E(VDW )=36.155 E(ELEC)=49.998 | | E(HARM)=0.000 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=5.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6167.608 E(kin)=6686.328 temperature=376.429 | | Etotal =-12853.936 grad(E)=29.753 E(BOND)=2230.120 E(ANGL)=1813.348 | | E(DIHE)=2897.300 E(IMPR)=342.950 E(VDW )=601.634 E(ELEC)=-20825.654 | | E(HARM)=0.000 E(CDIH)=15.898 E(NCS )=0.000 E(NOE )=70.467 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=203.115 E(kin)=47.547 temperature=2.677 | | Etotal =186.099 grad(E)=0.339 E(BOND)=54.941 E(ANGL)=39.916 | | E(DIHE)=12.948 E(IMPR)=20.831 E(VDW )=65.901 E(ELEC)=185.198 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=7.242 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : -0.01406 0.04675 0.04483 ang. mom. [amu A/ps] :-117136.13473 231003.77846-137897.53401 kin. ener. [Kcal/mol] : 1.56425 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-6690.699 E(kin)=6212.768 temperature=349.769 | | Etotal =-12903.467 grad(E)=29.721 E(BOND)=2237.717 E(ANGL)=1851.765 | | E(DIHE)=2914.940 E(IMPR)=461.833 E(VDW )=626.323 E(ELEC)=-21077.225 | | E(HARM)=0.000 E(CDIH)=13.695 E(NCS )=0.000 E(NOE )=67.485 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7229.124 E(kin)=6240.572 temperature=351.334 | | Etotal =-13469.696 grad(E)=28.946 E(BOND)=2167.389 E(ANGL)=1715.363 | | E(DIHE)=2890.627 E(IMPR)=327.121 E(VDW )=636.227 E(ELEC)=-21299.458 | | E(HARM)=0.000 E(CDIH)=18.256 E(NCS )=0.000 E(NOE )=74.779 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6972.121 E(kin)=6283.721 temperature=353.763 | | Etotal =-13255.842 grad(E)=29.290 E(BOND)=2166.507 E(ANGL)=1766.885 | | E(DIHE)=2905.925 E(IMPR)=344.927 E(VDW )=607.059 E(ELEC)=-21131.877 | | E(HARM)=0.000 E(CDIH)=14.500 E(NCS )=0.000 E(NOE )=70.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.828 E(kin)=31.607 temperature=1.779 | | Etotal =160.508 grad(E)=0.252 E(BOND)=38.546 E(ANGL)=41.238 | | E(DIHE)=14.904 E(IMPR)=29.299 E(VDW )=15.950 E(ELEC)=79.521 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=3.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7221.944 E(kin)=6167.254 temperature=347.206 | | Etotal =-13389.198 grad(E)=29.284 E(BOND)=2253.681 E(ANGL)=1710.306 | | E(DIHE)=2895.312 E(IMPR)=346.844 E(VDW )=779.307 E(ELEC)=-21454.680 | | E(HARM)=0.000 E(CDIH)=9.506 E(NCS )=0.000 E(NOE )=70.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7247.239 E(kin)=6215.002 temperature=349.894 | | Etotal =-13462.241 grad(E)=28.925 E(BOND)=2136.739 E(ANGL)=1717.072 | | E(DIHE)=2907.834 E(IMPR)=323.516 E(VDW )=724.965 E(ELEC)=-21357.622 | | E(HARM)=0.000 E(CDIH)=15.416 E(NCS )=0.000 E(NOE )=69.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.771 E(kin)=27.538 temperature=1.550 | | Etotal =31.059 grad(E)=0.199 E(BOND)=39.959 E(ANGL)=22.506 | | E(DIHE)=8.962 E(IMPR)=12.577 E(VDW )=37.287 E(ELEC)=46.826 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=4.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7109.680 E(kin)=6249.362 temperature=351.829 | | Etotal =-13359.041 grad(E)=29.107 E(BOND)=2151.623 E(ANGL)=1741.978 | | E(DIHE)=2906.879 E(IMPR)=334.222 E(VDW )=666.012 E(ELEC)=-21244.749 | | E(HARM)=0.000 E(CDIH)=14.958 E(NCS )=0.000 E(NOE )=70.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.979 E(kin)=45.379 temperature=2.555 | | Etotal =154.964 grad(E)=0.291 E(BOND)=41.986 E(ANGL)=41.519 | | E(DIHE)=12.334 E(IMPR)=24.958 E(VDW )=65.558 E(ELEC)=130.378 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=4.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7379.979 E(kin)=6222.549 temperature=350.319 | | Etotal =-13602.528 grad(E)=28.640 E(BOND)=2172.812 E(ANGL)=1659.479 | | E(DIHE)=2898.855 E(IMPR)=315.576 E(VDW )=644.648 E(ELEC)=-21392.944 | | E(HARM)=0.000 E(CDIH)=15.936 E(NCS )=0.000 E(NOE )=83.110 | | 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)=-7301.997 E(kin)=6236.167 temperature=351.086 | | Etotal =-13538.164 grad(E)=28.848 E(BOND)=2121.695 E(ANGL)=1716.067 | | E(DIHE)=2893.439 E(IMPR)=319.453 E(VDW )=662.674 E(ELEC)=-21339.754 | | E(HARM)=0.000 E(CDIH)=12.809 E(NCS )=0.000 E(NOE )=75.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.433 E(kin)=35.159 temperature=1.979 | | Etotal =56.950 grad(E)=0.267 E(BOND)=42.303 E(ANGL)=30.641 | | E(DIHE)=6.777 E(IMPR)=16.363 E(VDW )=51.409 E(ELEC)=37.782 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=6.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7173.786 E(kin)=6244.963 temperature=351.581 | | Etotal =-13418.749 grad(E)=29.021 E(BOND)=2141.647 E(ANGL)=1733.341 | | E(DIHE)=2902.399 E(IMPR)=329.299 E(VDW )=664.899 E(ELEC)=-21276.418 | | E(HARM)=0.000 E(CDIH)=14.242 E(NCS )=0.000 E(NOE )=71.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.513 E(kin)=42.704 temperature=2.404 | | Etotal =155.629 grad(E)=0.309 E(BOND)=44.393 E(ANGL)=40.142 | | E(DIHE)=12.525 E(IMPR)=23.516 E(VDW )=61.226 E(ELEC)=117.532 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=5.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7449.129 E(kin)=6216.079 temperature=349.955 | | Etotal =-13665.208 grad(E)=28.766 E(BOND)=2177.647 E(ANGL)=1660.552 | | E(DIHE)=2916.020 E(IMPR)=310.473 E(VDW )=656.486 E(ELEC)=-21474.716 | | E(HARM)=0.000 E(CDIH)=12.426 E(NCS )=0.000 E(NOE )=75.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7376.363 E(kin)=6225.829 temperature=350.504 | | Etotal =-13602.192 grad(E)=28.798 E(BOND)=2124.568 E(ANGL)=1703.619 | | E(DIHE)=2897.396 E(IMPR)=322.408 E(VDW )=630.261 E(ELEC)=-21365.658 | | E(HARM)=0.000 E(CDIH)=15.975 E(NCS )=0.000 E(NOE )=69.239 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.573 E(kin)=35.219 temperature=1.983 | | Etotal =48.865 grad(E)=0.138 E(BOND)=38.257 E(ANGL)=32.676 | | E(DIHE)=9.433 E(IMPR)=7.690 E(VDW )=42.234 E(ELEC)=48.281 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=7.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7224.430 E(kin)=6240.180 temperature=351.312 | | Etotal =-13464.610 grad(E)=28.965 E(BOND)=2137.378 E(ANGL)=1725.911 | | E(DIHE)=2901.148 E(IMPR)=327.576 E(VDW )=656.240 E(ELEC)=-21298.728 | | E(HARM)=0.000 E(CDIH)=14.675 E(NCS )=0.000 E(NOE )=71.190 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.035 E(kin)=41.790 temperature=2.353 | | Etotal =158.341 grad(E)=0.292 E(BOND)=43.574 E(ANGL)=40.511 | | E(DIHE)=12.025 E(IMPR)=20.939 E(VDW )=59.012 E(ELEC)=111.518 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=6.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : 0.01851 -0.01901 -0.00175 ang. mom. [amu A/ps] : -65503.19349 154582.72164 80538.21050 kin. ener. [Kcal/mol] : 0.25172 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-7751.452 E(kin)=5776.606 temperature=325.213 | | Etotal =-13528.058 grad(E)=28.787 E(BOND)=2142.896 E(ANGL)=1708.264 | | E(DIHE)=2916.020 E(IMPR)=434.662 E(VDW )=656.486 E(ELEC)=-21474.716 | | E(HARM)=0.000 E(CDIH)=12.426 E(NCS )=0.000 E(NOE )=75.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8239.332 E(kin)=5790.211 temperature=325.979 | | Etotal =-14029.544 grad(E)=27.924 E(BOND)=2088.269 E(ANGL)=1608.602 | | E(DIHE)=2895.117 E(IMPR)=288.499 E(VDW )=669.352 E(ELEC)=-21683.343 | | E(HARM)=0.000 E(CDIH)=11.666 E(NCS )=0.000 E(NOE )=92.294 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8061.361 E(kin)=5832.331 temperature=328.351 | | Etotal =-13893.692 grad(E)=28.194 E(BOND)=2049.573 E(ANGL)=1624.692 | | E(DIHE)=2906.378 E(IMPR)=328.940 E(VDW )=641.646 E(ELEC)=-21530.533 | | E(HARM)=0.000 E(CDIH)=14.252 E(NCS )=0.000 E(NOE )=71.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.520 E(kin)=50.114 temperature=2.821 | | Etotal =126.511 grad(E)=0.234 E(BOND)=45.917 E(ANGL)=31.414 | | E(DIHE)=8.114 E(IMPR)=32.862 E(VDW )=20.189 E(ELEC)=69.479 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=10.909 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 716628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8409.494 E(kin)=5801.660 temperature=326.624 | | Etotal =-14211.154 grad(E)=27.897 E(BOND)=2056.249 E(ANGL)=1598.546 | | E(DIHE)=2919.919 E(IMPR)=310.614 E(VDW )=801.133 E(ELEC)=-21973.480 | | E(HARM)=0.000 E(CDIH)=15.395 E(NCS )=0.000 E(NOE )=60.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8355.849 E(kin)=5794.639 temperature=326.229 | | Etotal =-14150.488 grad(E)=27.853 E(BOND)=2022.502 E(ANGL)=1575.842 | | E(DIHE)=2908.015 E(IMPR)=310.202 E(VDW )=773.271 E(ELEC)=-21830.287 | | E(HARM)=0.000 E(CDIH)=14.276 E(NCS )=0.000 E(NOE )=75.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.578 E(kin)=39.359 temperature=2.216 | | Etotal =44.731 grad(E)=0.124 E(BOND)=41.660 E(ANGL)=22.099 | | E(DIHE)=11.949 E(IMPR)=10.748 E(VDW )=60.459 E(ELEC)=96.776 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=8.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8208.605 E(kin)=5813.485 temperature=327.290 | | Etotal =-14022.090 grad(E)=28.024 E(BOND)=2036.038 E(ANGL)=1600.267 | | E(DIHE)=2907.196 E(IMPR)=319.571 E(VDW )=707.458 E(ELEC)=-21680.410 | | E(HARM)=0.000 E(CDIH)=14.264 E(NCS )=0.000 E(NOE )=73.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.520 E(kin)=48.841 temperature=2.750 | | Etotal =159.653 grad(E)=0.253 E(BOND)=45.882 E(ANGL)=36.527 | | E(DIHE)=10.246 E(IMPR)=26.181 E(VDW )=79.767 E(ELEC)=171.929 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=9.853 | | 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 719205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8522.771 E(kin)=5791.689 temperature=326.063 | | Etotal =-14314.460 grad(E)=27.829 E(BOND)=2029.508 E(ANGL)=1594.013 | | E(DIHE)=2908.543 E(IMPR)=298.255 E(VDW )=787.344 E(ELEC)=-22000.992 | | E(HARM)=0.000 E(CDIH)=13.723 E(NCS )=0.000 E(NOE )=55.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8502.592 E(kin)=5786.347 temperature=325.762 | | Etotal =-14288.938 grad(E)=27.651 E(BOND)=2006.455 E(ANGL)=1556.705 | | E(DIHE)=2907.140 E(IMPR)=296.168 E(VDW )=836.942 E(ELEC)=-21972.151 | | E(HARM)=0.000 E(CDIH)=14.672 E(NCS )=0.000 E(NOE )=65.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.346 E(kin)=36.390 temperature=2.049 | | Etotal =34.173 grad(E)=0.168 E(BOND)=33.331 E(ANGL)=28.975 | | E(DIHE)=8.999 E(IMPR)=14.723 E(VDW )=33.601 E(ELEC)=32.107 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=6.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8306.601 E(kin)=5804.439 temperature=326.780 | | Etotal =-14111.039 grad(E)=27.900 E(BOND)=2026.177 E(ANGL)=1585.746 | | E(DIHE)=2907.177 E(IMPR)=311.770 E(VDW )=750.620 E(ELEC)=-21777.657 | | E(HARM)=0.000 E(CDIH)=14.400 E(NCS )=0.000 E(NOE )=70.728 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.455 E(kin)=46.854 temperature=2.638 | | Etotal =182.225 grad(E)=0.288 E(BOND)=44.365 E(ANGL)=39.888 | | E(DIHE)=9.848 E(IMPR)=25.514 E(VDW )=91.345 E(ELEC)=197.393 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=9.695 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 721902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8534.119 E(kin)=5784.138 temperature=325.637 | | Etotal =-14318.256 grad(E)=27.771 E(BOND)=2054.085 E(ANGL)=1535.112 | | E(DIHE)=2924.763 E(IMPR)=328.874 E(VDW )=808.454 E(ELEC)=-22051.597 | | E(HARM)=0.000 E(CDIH)=14.151 E(NCS )=0.000 E(NOE )=67.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8525.957 E(kin)=5774.672 temperature=325.105 | | Etotal =-14300.628 grad(E)=27.589 E(BOND)=2005.697 E(ANGL)=1568.667 | | E(DIHE)=2917.742 E(IMPR)=302.232 E(VDW )=842.216 E(ELEC)=-22016.914 | | E(HARM)=0.000 E(CDIH)=13.523 E(NCS )=0.000 E(NOE )=66.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.481 E(kin)=44.001 temperature=2.477 | | Etotal =48.574 grad(E)=0.218 E(BOND)=34.098 E(ANGL)=33.107 | | E(DIHE)=10.260 E(IMPR)=12.196 E(VDW )=31.951 E(ELEC)=36.587 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=4.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8361.440 E(kin)=5796.997 temperature=326.361 | | Etotal =-14158.437 grad(E)=27.822 E(BOND)=2021.057 E(ANGL)=1581.477 | | E(DIHE)=2909.819 E(IMPR)=309.385 E(VDW )=773.519 E(ELEC)=-21837.471 | | E(HARM)=0.000 E(CDIH)=14.181 E(NCS )=0.000 E(NOE )=69.598 | | 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 200 steps ----------------------- | E(kin)+E(total)=202.128 E(kin)=47.924 temperature=2.698 | | Etotal =179.538 grad(E)=0.304 E(BOND)=42.959 E(ANGL)=39.013 | | E(DIHE)=10.953 E(IMPR)=23.291 E(VDW )=89.924 E(ELEC)=200.726 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=8.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : 0.00649 -0.02628 0.00090 ang. mom. [amu A/ps] : 217355.75937 18152.16249-294924.21221 kin. ener. [Kcal/mol] : 0.26118 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-8879.147 E(kin)=5300.775 temperature=298.425 | | Etotal =-14179.922 grad(E)=27.885 E(BOND)=2019.931 E(ANGL)=1579.379 | | E(DIHE)=2924.763 E(IMPR)=457.095 E(VDW )=808.454 E(ELEC)=-22051.597 | | E(HARM)=0.000 E(CDIH)=14.151 E(NCS )=0.000 E(NOE )=67.902 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 724752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9462.207 E(kin)=5405.214 temperature=304.305 | | Etotal =-14867.421 grad(E)=26.530 E(BOND)=1879.022 E(ANGL)=1501.244 | | E(DIHE)=2911.601 E(IMPR)=285.372 E(VDW )=928.211 E(ELEC)=-22448.750 | | E(HARM)=0.000 E(CDIH)=9.949 E(NCS )=0.000 E(NOE )=65.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9207.355 E(kin)=5401.784 temperature=304.112 | | Etotal =-14609.139 grad(E)=27.136 E(BOND)=1936.453 E(ANGL)=1525.005 | | E(DIHE)=2919.930 E(IMPR)=312.902 E(VDW )=857.605 E(ELEC)=-22242.484 | | E(HARM)=0.000 E(CDIH)=13.279 E(NCS )=0.000 E(NOE )=68.170 | | 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 50 steps ----------------------- | E(kin)+E(total)=189.239 E(kin)=39.977 temperature=2.251 | | Etotal =176.682 grad(E)=0.355 E(BOND)=37.656 E(ANGL)=34.599 | | E(DIHE)=5.669 E(IMPR)=34.676 E(VDW )=28.823 E(ELEC)=123.523 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=4.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9602.451 E(kin)=5372.073 temperature=302.439 | | Etotal =-14974.524 grad(E)=26.309 E(BOND)=1918.465 E(ANGL)=1454.863 | | E(DIHE)=2905.864 E(IMPR)=289.645 E(VDW )=954.500 E(ELEC)=-22572.730 | | E(HARM)=0.000 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=68.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9556.318 E(kin)=5345.083 temperature=300.919 | | Etotal =-14901.401 grad(E)=26.725 E(BOND)=1901.058 E(ANGL)=1482.774 | | E(DIHE)=2913.192 E(IMPR)=298.492 E(VDW )=933.550 E(ELEC)=-22511.850 | | E(HARM)=0.000 E(CDIH)=13.935 E(NCS )=0.000 E(NOE )=67.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.286 E(kin)=38.728 temperature=2.180 | | Etotal =61.552 grad(E)=0.250 E(BOND)=33.264 E(ANGL)=24.670 | | E(DIHE)=6.875 E(IMPR)=8.043 E(VDW )=26.196 E(ELEC)=49.697 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=5.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9381.837 E(kin)=5373.434 temperature=302.516 | | Etotal =-14755.270 grad(E)=26.931 E(BOND)=1918.755 E(ANGL)=1503.889 | | E(DIHE)=2916.561 E(IMPR)=305.697 E(VDW )=895.578 E(ELEC)=-22377.167 | | E(HARM)=0.000 E(CDIH)=13.607 E(NCS )=0.000 E(NOE )=67.809 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=223.333 E(kin)=48.505 temperature=2.731 | | Etotal =197.121 grad(E)=0.369 E(BOND)=39.692 E(ANGL)=36.725 | | E(DIHE)=7.145 E(IMPR)=26.182 E(VDW )=46.908 E(ELEC)=164.327 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=5.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9679.129 E(kin)=5385.760 temperature=303.209 | | Etotal =-15064.889 grad(E)=26.101 E(BOND)=1881.640 E(ANGL)=1431.308 | | E(DIHE)=2914.655 E(IMPR)=266.607 E(VDW )=864.528 E(ELEC)=-22501.120 | | E(HARM)=0.000 E(CDIH)=12.314 E(NCS )=0.000 E(NOE )=65.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9641.691 E(kin)=5337.838 temperature=300.512 | | Etotal =-14979.529 grad(E)=26.608 E(BOND)=1896.931 E(ANGL)=1453.804 | | E(DIHE)=2900.242 E(IMPR)=286.754 E(VDW )=911.633 E(ELEC)=-22520.778 | | E(HARM)=0.000 E(CDIH)=14.615 E(NCS )=0.000 E(NOE )=77.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.248 E(kin)=40.116 temperature=2.258 | | Etotal =49.881 grad(E)=0.256 E(BOND)=36.377 E(ANGL)=24.687 | | E(DIHE)=8.428 E(IMPR)=9.766 E(VDW )=25.060 E(ELEC)=33.013 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=6.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9468.455 E(kin)=5361.569 temperature=301.848 | | Etotal =-14830.023 grad(E)=26.823 E(BOND)=1911.480 E(ANGL)=1487.194 | | E(DIHE)=2911.121 E(IMPR)=299.383 E(VDW )=900.929 E(ELEC)=-22425.037 | | E(HARM)=0.000 E(CDIH)=13.943 E(NCS )=0.000 E(NOE )=70.963 | | 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 150 steps ----------------------- | E(kin)+E(total)=220.415 E(kin)=48.852 temperature=2.750 | | Etotal =194.705 grad(E)=0.369 E(BOND)=39.966 E(ANGL)=40.740 | | E(DIHE)=10.812 E(IMPR)=23.844 E(VDW )=41.636 E(ELEC)=151.488 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=7.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9684.811 E(kin)=5305.716 temperature=298.703 | | Etotal =-14990.527 grad(E)=26.903 E(BOND)=1945.702 E(ANGL)=1462.818 | | E(DIHE)=2900.246 E(IMPR)=277.839 E(VDW )=852.126 E(ELEC)=-22521.437 | | E(HARM)=0.000 E(CDIH)=20.615 E(NCS )=0.000 E(NOE )=71.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9685.807 E(kin)=5329.113 temperature=300.020 | | Etotal =-15014.920 grad(E)=26.604 E(BOND)=1890.237 E(ANGL)=1456.095 | | E(DIHE)=2911.774 E(IMPR)=289.133 E(VDW )=872.144 E(ELEC)=-22520.114 | | E(HARM)=0.000 E(CDIH)=16.334 E(NCS )=0.000 E(NOE )=69.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.188 E(kin)=37.935 temperature=2.136 | | Etotal =38.901 grad(E)=0.232 E(BOND)=30.792 E(ANGL)=23.219 | | E(DIHE)=14.019 E(IMPR)=14.301 E(VDW )=16.849 E(ELEC)=41.387 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=7.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9522.793 E(kin)=5353.455 temperature=301.391 | | Etotal =-14876.247 grad(E)=26.768 E(BOND)=1906.170 E(ANGL)=1479.419 | | E(DIHE)=2911.284 E(IMPR)=296.821 E(VDW )=893.733 E(ELEC)=-22448.807 | | E(HARM)=0.000 E(CDIH)=14.541 E(NCS )=0.000 E(NOE )=70.592 | | 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)=212.961 E(kin)=48.447 temperature=2.727 | | Etotal =187.672 grad(E)=0.353 E(BOND)=38.982 E(ANGL)=39.509 | | E(DIHE)=11.700 E(IMPR)=22.298 E(VDW )=39.070 E(ELEC)=139.049 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=7.400 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : 0.01043 0.03378 -0.00361 ang. mom. [amu A/ps] : -6047.76744 -8846.72627 -60107.54048 kin. ener. [Kcal/mol] : 0.44971 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-10150.345 E(kin)=4737.100 temperature=266.691 | | Etotal =-14887.445 grad(E)=27.122 E(BOND)=1917.091 E(ANGL)=1505.652 | | E(DIHE)=2900.246 E(IMPR)=366.697 E(VDW )=852.126 E(ELEC)=-22521.437 | | E(HARM)=0.000 E(CDIH)=20.615 E(NCS )=0.000 E(NOE )=71.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10588.809 E(kin)=4880.620 temperature=274.771 | | Etotal =-15469.430 grad(E)=26.244 E(BOND)=1840.742 E(ANGL)=1380.773 | | E(DIHE)=2913.969 E(IMPR)=255.743 E(VDW )=952.016 E(ELEC)=-22893.252 | | E(HARM)=0.000 E(CDIH)=10.147 E(NCS )=0.000 E(NOE )=70.432 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10371.671 E(kin)=4941.589 temperature=278.203 | | Etotal =-15313.260 grad(E)=26.176 E(BOND)=1839.079 E(ANGL)=1389.777 | | E(DIHE)=2912.413 E(IMPR)=286.561 E(VDW )=884.873 E(ELEC)=-22711.456 | | E(HARM)=0.000 E(CDIH)=15.765 E(NCS )=0.000 E(NOE )=69.728 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.887 E(kin)=46.869 temperature=2.639 | | Etotal =155.521 grad(E)=0.364 E(BOND)=40.389 E(ANGL)=40.592 | | E(DIHE)=8.323 E(IMPR)=19.196 E(VDW )=50.499 E(ELEC)=148.648 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=5.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10564.269 E(kin)=4867.117 temperature=274.011 | | Etotal =-15431.386 grad(E)=25.997 E(BOND)=1865.978 E(ANGL)=1353.842 | | E(DIHE)=2898.949 E(IMPR)=287.035 E(VDW )=922.621 E(ELEC)=-22834.303 | | E(HARM)=0.000 E(CDIH)=9.516 E(NCS )=0.000 E(NOE )=64.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10583.965 E(kin)=4880.334 temperature=274.755 | | Etotal =-15464.298 grad(E)=25.872 E(BOND)=1824.407 E(ANGL)=1356.514 | | E(DIHE)=2903.816 E(IMPR)=279.686 E(VDW )=962.853 E(ELEC)=-22874.632 | | E(HARM)=0.000 E(CDIH)=12.635 E(NCS )=0.000 E(NOE )=70.423 | | 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)=31.661 E(kin)=43.440 temperature=2.446 | | Etotal =52.824 grad(E)=0.310 E(BOND)=40.931 E(ANGL)=20.488 | | E(DIHE)=5.990 E(IMPR)=9.501 E(VDW )=16.652 E(ELEC)=25.560 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=5.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10477.818 E(kin)=4910.961 temperature=276.479 | | Etotal =-15388.779 grad(E)=26.024 E(BOND)=1831.743 E(ANGL)=1373.146 | | E(DIHE)=2908.115 E(IMPR)=283.124 E(VDW )=923.863 E(ELEC)=-22793.044 | | E(HARM)=0.000 E(CDIH)=14.200 E(NCS )=0.000 E(NOE )=70.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.652 E(kin)=54.589 temperature=3.073 | | Etotal =138.534 grad(E)=0.371 E(BOND)=41.318 E(ANGL)=36.199 | | E(DIHE)=8.429 E(IMPR)=15.531 E(VDW )=54.166 E(ELEC)=134.281 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=5.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10713.178 E(kin)=4899.723 temperature=275.846 | | Etotal =-15612.900 grad(E)=25.719 E(BOND)=1764.288 E(ANGL)=1375.161 | | E(DIHE)=2908.459 E(IMPR)=268.736 E(VDW )=961.625 E(ELEC)=-22973.709 | | E(HARM)=0.000 E(CDIH)=12.264 E(NCS )=0.000 E(NOE )=70.275 | | 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)=-10650.493 E(kin)=4904.115 temperature=276.094 | | Etotal =-15554.609 grad(E)=25.781 E(BOND)=1817.132 E(ANGL)=1354.723 | | E(DIHE)=2896.377 E(IMPR)=272.757 E(VDW )=967.679 E(ELEC)=-22950.585 | | E(HARM)=0.000 E(CDIH)=12.444 E(NCS )=0.000 E(NOE )=74.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.073 E(kin)=29.737 temperature=1.674 | | Etotal =45.067 grad(E)=0.163 E(BOND)=30.242 E(ANGL)=23.184 | | E(DIHE)=7.932 E(IMPR)=10.386 E(VDW )=17.096 E(ELEC)=42.262 | | E(HARM)=0.000 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=6.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10535.376 E(kin)=4908.679 temperature=276.351 | | Etotal =-15444.056 grad(E)=25.943 E(BOND)=1826.873 E(ANGL)=1367.005 | | E(DIHE)=2904.202 E(IMPR)=279.668 E(VDW )=938.468 E(ELEC)=-22845.558 | | E(HARM)=0.000 E(CDIH)=13.615 E(NCS )=0.000 E(NOE )=71.671 | | 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 150 steps ----------------------- | E(kin)+E(total)=151.510 E(kin)=47.873 temperature=2.695 | | Etotal =139.938 grad(E)=0.337 E(BOND)=38.605 E(ANGL)=33.588 | | E(DIHE)=9.948 E(IMPR)=14.854 E(VDW )=49.800 E(ELEC)=134.654 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=6.220 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10723.408 E(kin)=4902.376 temperature=275.996 | | Etotal =-15625.784 grad(E)=25.653 E(BOND)=1803.046 E(ANGL)=1327.263 | | E(DIHE)=2921.996 E(IMPR)=292.033 E(VDW )=1077.656 E(ELEC)=-23128.338 | | E(HARM)=0.000 E(CDIH)=14.619 E(NCS )=0.000 E(NOE )=65.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10693.148 E(kin)=4885.552 temperature=275.049 | | Etotal =-15578.699 grad(E)=25.723 E(BOND)=1817.857 E(ANGL)=1353.448 | | E(DIHE)=2914.286 E(IMPR)=278.370 E(VDW )=1020.302 E(ELEC)=-23043.261 | | E(HARM)=0.000 E(CDIH)=11.448 E(NCS )=0.000 E(NOE )=68.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.427 E(kin)=34.637 temperature=1.950 | | Etotal =37.209 grad(E)=0.150 E(BOND)=25.644 E(ANGL)=20.327 | | E(DIHE)=4.528 E(IMPR)=9.739 E(VDW )=30.147 E(ELEC)=63.810 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=4.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10574.819 E(kin)=4902.897 temperature=276.025 | | Etotal =-15477.716 grad(E)=25.888 E(BOND)=1824.619 E(ANGL)=1363.616 | | E(DIHE)=2906.723 E(IMPR)=279.344 E(VDW )=958.927 E(ELEC)=-22894.983 | | E(HARM)=0.000 E(CDIH)=13.073 E(NCS )=0.000 E(NOE )=70.966 | | 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 200 steps ----------------------- | E(kin)+E(total)=148.250 E(kin)=46.033 temperature=2.592 | | Etotal =135.765 grad(E)=0.316 E(BOND)=36.020 E(ANGL)=31.367 | | E(DIHE)=9.920 E(IMPR)=13.766 E(VDW )=57.818 E(ELEC)=148.140 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=5.885 | | 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] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : -0.00696 0.00805 0.03578 ang. mom. [amu A/ps] : 20245.52291 -16841.72705 130447.99063 kin. ener. [Kcal/mol] : 0.49620 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-11021.279 E(kin)=4504.723 temperature=253.608 | | Etotal =-15526.001 grad(E)=26.053 E(BOND)=1774.945 E(ANGL)=1367.854 | | E(DIHE)=2921.996 E(IMPR)=379.325 E(VDW )=1077.656 E(ELEC)=-23128.338 | | E(HARM)=0.000 E(CDIH)=14.619 E(NCS )=0.000 E(NOE )=65.942 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 738521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11614.703 E(kin)=4492.400 temperature=252.915 | | Etotal =-16107.103 grad(E)=24.809 E(BOND)=1690.477 E(ANGL)=1271.865 | | E(DIHE)=2901.741 E(IMPR)=280.199 E(VDW )=1080.213 E(ELEC)=-23413.085 | | E(HARM)=0.000 E(CDIH)=7.759 E(NCS )=0.000 E(NOE )=73.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11393.217 E(kin)=4512.659 temperature=254.055 | | Etotal =-15905.876 grad(E)=25.209 E(BOND)=1737.748 E(ANGL)=1276.687 | | E(DIHE)=2915.126 E(IMPR)=294.408 E(VDW )=1047.690 E(ELEC)=-23259.658 | | E(HARM)=0.000 E(CDIH)=12.102 E(NCS )=0.000 E(NOE )=70.020 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.850 E(kin)=41.496 temperature=2.336 | | Etotal =138.290 grad(E)=0.267 E(BOND)=27.827 E(ANGL)=31.582 | | E(DIHE)=9.005 E(IMPR)=17.938 E(VDW )=35.555 E(ELEC)=99.853 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=4.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11743.861 E(kin)=4424.980 temperature=249.119 | | Etotal =-16168.842 grad(E)=24.809 E(BOND)=1730.017 E(ANGL)=1210.764 | | E(DIHE)=2906.990 E(IMPR)=273.799 E(VDW )=1129.858 E(ELEC)=-23502.278 | | E(HARM)=0.000 E(CDIH)=12.766 E(NCS )=0.000 E(NOE )=69.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11695.391 E(kin)=4454.907 temperature=250.804 | | Etotal =-16150.298 grad(E)=24.830 E(BOND)=1710.544 E(ANGL)=1233.782 | | E(DIHE)=2890.831 E(IMPR)=278.216 E(VDW )=1102.251 E(ELEC)=-23452.264 | | E(HARM)=0.000 E(CDIH)=14.436 E(NCS )=0.000 E(NOE )=71.907 | | 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)=35.364 E(kin)=21.974 temperature=1.237 | | Etotal =35.555 grad(E)=0.172 E(BOND)=24.307 E(ANGL)=18.723 | | E(DIHE)=6.708 E(IMPR)=9.840 E(VDW )=13.732 E(ELEC)=32.526 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=4.036 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11544.304 E(kin)=4483.783 temperature=252.430 | | Etotal =-16028.087 grad(E)=25.019 E(BOND)=1724.146 E(ANGL)=1255.234 | | E(DIHE)=2902.979 E(IMPR)=286.312 E(VDW )=1074.970 E(ELEC)=-23355.961 | | E(HARM)=0.000 E(CDIH)=13.269 E(NCS )=0.000 E(NOE )=70.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.185 E(kin)=44.003 temperature=2.477 | | Etotal =158.523 grad(E)=0.294 E(BOND)=29.455 E(ANGL)=33.678 | | E(DIHE)=14.512 E(IMPR)=16.578 E(VDW )=38.348 E(ELEC)=121.608 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=4.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11827.507 E(kin)=4437.120 temperature=249.803 | | Etotal =-16264.627 grad(E)=24.804 E(BOND)=1688.723 E(ANGL)=1201.342 | | E(DIHE)=2920.373 E(IMPR)=271.988 E(VDW )=1117.402 E(ELEC)=-23550.073 | | E(HARM)=0.000 E(CDIH)=11.353 E(NCS )=0.000 E(NOE )=74.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11773.027 E(kin)=4451.606 temperature=250.618 | | Etotal =-16224.634 grad(E)=24.734 E(BOND)=1706.782 E(ANGL)=1220.968 | | E(DIHE)=2901.771 E(IMPR)=272.081 E(VDW )=1155.549 E(ELEC)=-23562.565 | | E(HARM)=0.000 E(CDIH)=13.028 E(NCS )=0.000 E(NOE )=67.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.533 E(kin)=20.491 temperature=1.154 | | Etotal =43.989 grad(E)=0.135 E(BOND)=24.701 E(ANGL)=22.108 | | E(DIHE)=8.760 E(IMPR)=7.945 E(VDW )=22.408 E(ELEC)=34.690 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=5.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11620.545 E(kin)=4473.057 temperature=251.826 | | Etotal =-16093.603 grad(E)=24.924 E(BOND)=1718.358 E(ANGL)=1243.812 | | E(DIHE)=2902.576 E(IMPR)=281.568 E(VDW )=1101.830 E(ELEC)=-23424.829 | | E(HARM)=0.000 E(CDIH)=13.189 E(NCS )=0.000 E(NOE )=69.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.896 E(kin)=40.754 temperature=2.294 | | Etotal =161.191 grad(E)=0.286 E(BOND)=29.134 E(ANGL)=34.351 | | E(DIHE)=12.896 E(IMPR)=15.789 E(VDW )=50.898 E(ELEC)=140.520 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=5.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11856.849 E(kin)=4427.207 temperature=249.245 | | Etotal =-16284.056 grad(E)=24.696 E(BOND)=1720.609 E(ANGL)=1249.236 | | E(DIHE)=2904.550 E(IMPR)=261.160 E(VDW )=1133.172 E(ELEC)=-23639.336 | | E(HARM)=0.000 E(CDIH)=15.190 E(NCS )=0.000 E(NOE )=71.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11837.887 E(kin)=4444.121 temperature=250.197 | | Etotal =-16282.009 grad(E)=24.616 E(BOND)=1695.479 E(ANGL)=1226.710 | | E(DIHE)=2913.963 E(IMPR)=261.290 E(VDW )=1110.265 E(ELEC)=-23578.477 | | E(HARM)=0.000 E(CDIH)=17.695 E(NCS )=0.000 E(NOE )=71.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.468 E(kin)=24.652 temperature=1.388 | | Etotal =28.425 grad(E)=0.230 E(BOND)=17.470 E(ANGL)=24.374 | | E(DIHE)=5.187 E(IMPR)=8.845 E(VDW )=38.640 E(ELEC)=52.537 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=3.089 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11674.881 E(kin)=4465.823 temperature=251.419 | | Etotal =-16140.704 grad(E)=24.847 E(BOND)=1712.638 E(ANGL)=1239.537 | | E(DIHE)=2905.423 E(IMPR)=276.499 E(VDW )=1103.939 E(ELEC)=-23463.241 | | E(HARM)=0.000 E(CDIH)=14.315 E(NCS )=0.000 E(NOE )=70.187 | | 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)=191.857 E(kin)=39.428 temperature=2.220 | | Etotal =162.310 grad(E)=0.304 E(BOND)=28.479 E(ANGL)=32.990 | | E(DIHE)=12.481 E(IMPR)=16.841 E(VDW )=48.266 E(ELEC)=141.159 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=4.771 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : -0.00203 0.00987 -0.01059 ang. mom. [amu A/ps] : 270535.15515 -8981.56234-125267.30483 kin. ener. [Kcal/mol] : 0.07609 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-12188.028 E(kin)=3997.182 temperature=225.035 | | Etotal =-16185.210 grad(E)=25.252 E(BOND)=1694.448 E(ANGL)=1290.438 | | E(DIHE)=2904.550 E(IMPR)=344.965 E(VDW )=1133.172 E(ELEC)=-23639.336 | | E(HARM)=0.000 E(CDIH)=15.190 E(NCS )=0.000 E(NOE )=71.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12660.467 E(kin)=4047.525 temperature=227.869 | | Etotal =-16707.992 grad(E)=24.205 E(BOND)=1627.161 E(ANGL)=1150.520 | | E(DIHE)=2917.375 E(IMPR)=265.751 E(VDW )=1183.321 E(ELEC)=-23938.265 | | E(HARM)=0.000 E(CDIH)=12.474 E(NCS )=0.000 E(NOE )=73.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12467.923 E(kin)=4055.875 temperature=228.339 | | Etotal =-16523.799 grad(E)=24.343 E(BOND)=1655.774 E(ANGL)=1185.340 | | E(DIHE)=2916.081 E(IMPR)=273.492 E(VDW )=1168.102 E(ELEC)=-23808.469 | | E(HARM)=0.000 E(CDIH)=17.726 E(NCS )=0.000 E(NOE )=68.155 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.887 E(kin)=34.959 temperature=1.968 | | Etotal =128.627 grad(E)=0.402 E(BOND)=24.669 E(ANGL)=32.294 | | E(DIHE)=7.333 E(IMPR)=12.502 E(VDW )=19.151 E(ELEC)=93.612 | | E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=5.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12797.254 E(kin)=4014.715 temperature=226.022 | | Etotal =-16811.969 grad(E)=23.681 E(BOND)=1640.581 E(ANGL)=1097.935 | | E(DIHE)=2892.221 E(IMPR)=267.622 E(VDW )=1242.931 E(ELEC)=-24035.301 | | E(HARM)=0.000 E(CDIH)=11.166 E(NCS )=0.000 E(NOE )=70.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12735.064 E(kin)=4011.559 temperature=225.844 | | Etotal =-16746.623 grad(E)=23.928 E(BOND)=1632.889 E(ANGL)=1134.674 | | E(DIHE)=2908.060 E(IMPR)=261.958 E(VDW )=1205.601 E(ELEC)=-23974.342 | | E(HARM)=0.000 E(CDIH)=12.304 E(NCS )=0.000 E(NOE )=72.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.630 E(kin)=23.267 temperature=1.310 | | Etotal =41.714 grad(E)=0.266 E(BOND)=21.118 E(ANGL)=20.661 | | E(DIHE)=6.840 E(IMPR)=8.970 E(VDW )=15.294 E(ELEC)=27.283 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=6.766 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12601.494 E(kin)=4033.717 temperature=227.092 | | Etotal =-16635.211 grad(E)=24.136 E(BOND)=1644.332 E(ANGL)=1160.007 | | E(DIHE)=2912.070 E(IMPR)=267.725 E(VDW )=1186.852 E(ELEC)=-23891.405 | | E(HARM)=0.000 E(CDIH)=15.015 E(NCS )=0.000 E(NOE )=70.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.738 E(kin)=37.050 temperature=2.086 | | Etotal =146.817 grad(E)=0.399 E(BOND)=25.655 E(ANGL)=37.103 | | E(DIHE)=8.146 E(IMPR)=12.314 E(VDW )=25.532 E(ELEC)=107.853 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=6.330 | | 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 745325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12844.706 E(kin)=3975.095 temperature=223.791 | | Etotal =-16819.801 grad(E)=23.761 E(BOND)=1644.304 E(ANGL)=1140.858 | | E(DIHE)=2901.817 E(IMPR)=260.116 E(VDW )=1230.909 E(ELEC)=-24073.759 | | E(HARM)=0.000 E(CDIH)=11.817 E(NCS )=0.000 E(NOE )=64.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12843.841 E(kin)=4001.661 temperature=225.287 | | Etotal =-16845.502 grad(E)=23.773 E(BOND)=1622.973 E(ANGL)=1130.746 | | E(DIHE)=2902.077 E(IMPR)=256.989 E(VDW )=1245.514 E(ELEC)=-24085.674 | | E(HARM)=0.000 E(CDIH)=13.807 E(NCS )=0.000 E(NOE )=68.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.747 E(kin)=26.275 temperature=1.479 | | Etotal =34.699 grad(E)=0.192 E(BOND)=20.218 E(ANGL)=17.655 | | E(DIHE)=6.075 E(IMPR)=10.258 E(VDW )=32.310 E(ELEC)=36.707 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=2.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12682.276 E(kin)=4023.032 temperature=226.490 | | Etotal =-16705.308 grad(E)=24.015 E(BOND)=1637.212 E(ANGL)=1150.253 | | E(DIHE)=2908.739 E(IMPR)=264.146 E(VDW )=1206.406 E(ELEC)=-23956.162 | | E(HARM)=0.000 E(CDIH)=14.612 E(NCS )=0.000 E(NOE )=69.485 | | 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 150 steps ----------------------- | E(kin)+E(total)=179.800 E(kin)=37.063 temperature=2.087 | | Etotal =156.839 grad(E)=0.384 E(BOND)=26.008 E(ANGL)=34.813 | | E(DIHE)=8.873 E(IMPR)=12.719 E(VDW )=39.335 E(ELEC)=128.805 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=5.451 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12892.774 E(kin)=3984.189 temperature=224.303 | | Etotal =-16876.962 grad(E)=23.883 E(BOND)=1626.204 E(ANGL)=1140.276 | | E(DIHE)=2910.764 E(IMPR)=257.513 E(VDW )=1251.429 E(ELEC)=-24154.553 | | E(HARM)=0.000 E(CDIH)=11.414 E(NCS )=0.000 E(NOE )=79.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12859.619 E(kin)=4003.128 temperature=225.370 | | Etotal =-16862.746 grad(E)=23.743 E(BOND)=1622.077 E(ANGL)=1133.383 | | E(DIHE)=2907.005 E(IMPR)=251.164 E(VDW )=1204.624 E(ELEC)=-24068.464 | | E(HARM)=0.000 E(CDIH)=11.428 E(NCS )=0.000 E(NOE )=76.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.822 E(kin)=16.792 temperature=0.945 | | Etotal =27.539 grad(E)=0.136 E(BOND)=19.979 E(ANGL)=12.379 | | E(DIHE)=8.455 E(IMPR)=9.052 E(VDW )=24.288 E(ELEC)=47.587 | | E(HARM)=0.000 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=5.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12726.612 E(kin)=4018.056 temperature=226.210 | | Etotal =-16744.668 grad(E)=23.947 E(BOND)=1633.428 E(ANGL)=1146.036 | | E(DIHE)=2908.306 E(IMPR)=260.901 E(VDW )=1205.960 E(ELEC)=-23984.237 | | E(HARM)=0.000 E(CDIH)=13.816 E(NCS )=0.000 E(NOE )=71.123 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.929 E(kin)=34.278 temperature=1.930 | | Etotal =152.598 grad(E)=0.359 E(BOND)=25.496 E(ANGL)=31.632 | | E(DIHE)=8.803 E(IMPR)=13.169 E(VDW )=36.174 E(ELEC)=123.992 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=6.178 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : -0.00824 -0.01071 -0.01451 ang. mom. [amu A/ps] : 242353.70094 3065.84724-186846.22484 kin. ener. [Kcal/mol] : 0.13996 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-13350.811 E(kin)=3493.474 temperature=196.677 | | Etotal =-16844.284 grad(E)=24.017 E(BOND)=1602.038 E(ANGL)=1177.360 | | E(DIHE)=2910.764 E(IMPR)=277.273 E(VDW )=1251.429 E(ELEC)=-24154.553 | | E(HARM)=0.000 E(CDIH)=11.414 E(NCS )=0.000 E(NOE )=79.992 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13776.236 E(kin)=3557.795 temperature=200.298 | | Etotal =-17334.032 grad(E)=22.706 E(BOND)=1572.949 E(ANGL)=1049.300 | | E(DIHE)=2898.221 E(IMPR)=232.298 E(VDW )=1253.804 E(ELEC)=-24416.918 | | E(HARM)=0.000 E(CDIH)=15.829 E(NCS )=0.000 E(NOE )=60.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13593.796 E(kin)=3605.030 temperature=202.957 | | Etotal =-17198.826 grad(E)=22.969 E(BOND)=1547.508 E(ANGL)=1065.957 | | E(DIHE)=2895.262 E(IMPR)=237.680 E(VDW )=1218.174 E(ELEC)=-24246.531 | | E(HARM)=0.000 E(CDIH)=12.492 E(NCS )=0.000 E(NOE )=70.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.745 E(kin)=29.379 temperature=1.654 | | Etotal =126.683 grad(E)=0.272 E(BOND)=34.066 E(ANGL)=28.912 | | E(DIHE)=9.345 E(IMPR)=13.517 E(VDW )=19.925 E(ELEC)=82.662 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=6.023 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13841.762 E(kin)=3579.282 temperature=201.508 | | Etotal =-17421.045 grad(E)=22.590 E(BOND)=1530.644 E(ANGL)=1022.776 | | E(DIHE)=2892.467 E(IMPR)=220.125 E(VDW )=1291.350 E(ELEC)=-24458.015 | | E(HARM)=0.000 E(CDIH)=10.853 E(NCS )=0.000 E(NOE )=68.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13821.532 E(kin)=3561.001 temperature=200.478 | | Etotal =-17382.532 grad(E)=22.623 E(BOND)=1530.453 E(ANGL)=1028.588 | | E(DIHE)=2895.870 E(IMPR)=233.644 E(VDW )=1312.185 E(ELEC)=-24465.328 | | E(HARM)=0.000 E(CDIH)=10.876 E(NCS )=0.000 E(NOE )=71.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.299 E(kin)=18.769 temperature=1.057 | | Etotal =25.720 grad(E)=0.169 E(BOND)=24.103 E(ANGL)=20.021 | | E(DIHE)=5.396 E(IMPR)=9.024 E(VDW )=25.287 E(ELEC)=34.569 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=7.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13707.664 E(kin)=3583.016 temperature=201.718 | | Etotal =-17290.679 grad(E)=22.796 E(BOND)=1538.981 E(ANGL)=1047.273 | | E(DIHE)=2895.566 E(IMPR)=235.662 E(VDW )=1265.179 E(ELEC)=-24355.930 | | E(HARM)=0.000 E(CDIH)=11.684 E(NCS )=0.000 E(NOE )=70.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.128 E(kin)=33.051 temperature=1.861 | | Etotal =129.584 grad(E)=0.285 E(BOND)=30.716 E(ANGL)=31.105 | | E(DIHE)=7.636 E(IMPR)=11.668 E(VDW )=52.228 E(ELEC)=126.420 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=6.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13891.061 E(kin)=3551.274 temperature=199.931 | | Etotal =-17442.335 grad(E)=22.327 E(BOND)=1539.236 E(ANGL)=1026.387 | | E(DIHE)=2891.188 E(IMPR)=236.162 E(VDW )=1316.276 E(ELEC)=-24531.992 | | E(HARM)=0.000 E(CDIH)=10.066 E(NCS )=0.000 E(NOE )=70.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13865.168 E(kin)=3557.367 temperature=200.274 | | Etotal =-17422.535 grad(E)=22.564 E(BOND)=1528.258 E(ANGL)=1016.532 | | E(DIHE)=2901.410 E(IMPR)=230.256 E(VDW )=1352.873 E(ELEC)=-24531.625 | | E(HARM)=0.000 E(CDIH)=10.203 E(NCS )=0.000 E(NOE )=69.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.023 E(kin)=17.596 temperature=0.991 | | Etotal =24.950 grad(E)=0.156 E(BOND)=23.672 E(ANGL)=15.777 | | E(DIHE)=6.099 E(IMPR)=7.180 E(VDW )=33.383 E(ELEC)=45.259 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=3.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13760.165 E(kin)=3574.466 temperature=201.237 | | Etotal =-17334.631 grad(E)=22.719 E(BOND)=1535.407 E(ANGL)=1037.026 | | E(DIHE)=2897.514 E(IMPR)=233.860 E(VDW )=1294.411 E(ELEC)=-24414.495 | | E(HARM)=0.000 E(CDIH)=11.190 E(NCS )=0.000 E(NOE )=70.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.387 E(kin)=31.267 temperature=1.760 | | Etotal =123.555 grad(E)=0.272 E(BOND)=29.005 E(ANGL)=30.626 | | E(DIHE)=7.672 E(IMPR)=10.698 E(VDW )=62.441 E(ELEC)=134.897 | | E(HARM)=0.000 E(CDIH)=2.442 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 752294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13929.674 E(kin)=3579.711 temperature=201.532 | | Etotal =-17509.385 grad(E)=22.587 E(BOND)=1562.324 E(ANGL)=1028.323 | | E(DIHE)=2903.067 E(IMPR)=240.299 E(VDW )=1292.200 E(ELEC)=-24612.662 | | E(HARM)=0.000 E(CDIH)=10.491 E(NCS )=0.000 E(NOE )=66.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13900.648 E(kin)=3558.866 temperature=200.358 | | Etotal =-17459.514 grad(E)=22.509 E(BOND)=1524.265 E(ANGL)=1033.809 | | E(DIHE)=2901.794 E(IMPR)=233.687 E(VDW )=1301.692 E(ELEC)=-24537.446 | | E(HARM)=0.000 E(CDIH)=13.652 E(NCS )=0.000 E(NOE )=69.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.598 E(kin)=17.199 temperature=0.968 | | Etotal =25.374 grad(E)=0.138 E(BOND)=29.416 E(ANGL)=13.674 | | E(DIHE)=6.164 E(IMPR)=6.198 E(VDW )=10.869 E(ELEC)=35.569 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=1.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13795.286 E(kin)=3570.566 temperature=201.017 | | Etotal =-17365.852 grad(E)=22.666 E(BOND)=1532.621 E(ANGL)=1036.221 | | E(DIHE)=2898.584 E(IMPR)=233.817 E(VDW )=1296.231 E(ELEC)=-24445.232 | | E(HARM)=0.000 E(CDIH)=11.806 E(NCS )=0.000 E(NOE )=70.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.272 E(kin)=29.203 temperature=1.644 | | Etotal =120.559 grad(E)=0.262 E(BOND)=29.506 E(ANGL)=27.426 | | E(DIHE)=7.555 E(IMPR)=9.770 E(VDW )=54.440 E(ELEC)=129.610 | | E(HARM)=0.000 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=5.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : 0.00237 -0.01684 0.01407 ang. mom. [amu A/ps] : 54301.61911 89593.52737 -38692.19137 kin. ener. [Kcal/mol] : 0.17347 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-14394.622 E(kin)=3089.565 temperature=173.937 | | Etotal =-17484.188 grad(E)=22.676 E(BOND)=1540.454 E(ANGL)=1064.779 | | E(DIHE)=2903.067 E(IMPR)=250.910 E(VDW )=1292.200 E(ELEC)=-24612.662 | | E(HARM)=0.000 E(CDIH)=10.491 E(NCS )=0.000 E(NOE )=66.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14856.167 E(kin)=3137.940 temperature=176.661 | | Etotal =-17994.107 grad(E)=21.218 E(BOND)=1473.220 E(ANGL)=921.028 | | E(DIHE)=2894.113 E(IMPR)=222.951 E(VDW )=1332.667 E(ELEC)=-24910.873 | | E(HARM)=0.000 E(CDIH)=8.991 E(NCS )=0.000 E(NOE )=63.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14666.072 E(kin)=3165.122 temperature=178.191 | | Etotal =-17831.194 grad(E)=21.548 E(BOND)=1457.044 E(ANGL)=956.345 | | E(DIHE)=2903.532 E(IMPR)=217.425 E(VDW )=1294.773 E(ELEC)=-24744.686 | | E(HARM)=0.000 E(CDIH)=13.057 E(NCS )=0.000 E(NOE )=71.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.647 E(kin)=25.358 temperature=1.428 | | Etotal =126.624 grad(E)=0.263 E(BOND)=40.525 E(ANGL)=35.274 | | E(DIHE)=4.437 E(IMPR)=5.605 E(VDW )=12.200 E(ELEC)=90.499 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=5.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14940.652 E(kin)=3095.899 temperature=174.294 | | Etotal =-18036.551 grad(E)=21.244 E(BOND)=1485.251 E(ANGL)=902.197 | | E(DIHE)=2873.748 E(IMPR)=216.157 E(VDW )=1439.041 E(ELEC)=-25035.500 | | E(HARM)=0.000 E(CDIH)=10.816 E(NCS )=0.000 E(NOE )=71.740 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14906.702 E(kin)=3117.616 temperature=175.517 | | Etotal =-18024.319 grad(E)=21.188 E(BOND)=1432.893 E(ANGL)=925.872 | | E(DIHE)=2891.112 E(IMPR)=213.959 E(VDW )=1392.789 E(ELEC)=-24955.388 | | E(HARM)=0.000 E(CDIH)=9.750 E(NCS )=0.000 E(NOE )=64.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.731 E(kin)=14.008 temperature=0.789 | | Etotal =22.830 grad(E)=0.129 E(BOND)=36.361 E(ANGL)=14.727 | | E(DIHE)=6.584 E(IMPR)=10.072 E(VDW )=20.950 E(ELEC)=41.732 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=4.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14786.387 E(kin)=3141.369 temperature=176.854 | | Etotal =-17927.756 grad(E)=21.368 E(BOND)=1444.969 E(ANGL)=941.108 | | E(DIHE)=2897.322 E(IMPR)=215.692 E(VDW )=1343.781 E(ELEC)=-24850.037 | | E(HARM)=0.000 E(CDIH)=11.403 E(NCS )=0.000 E(NOE )=68.005 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.753 E(kin)=31.366 temperature=1.766 | | Etotal =132.671 grad(E)=0.274 E(BOND)=40.349 E(ANGL)=31.028 | | E(DIHE)=8.372 E(IMPR)=8.333 E(VDW )=51.920 E(ELEC)=126.747 | | E(HARM)=0.000 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=5.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14968.732 E(kin)=3110.019 temperature=175.089 | | Etotal =-18078.751 grad(E)=21.155 E(BOND)=1468.454 E(ANGL)=928.103 | | E(DIHE)=2893.128 E(IMPR)=204.785 E(VDW )=1414.954 E(ELEC)=-25067.810 | | E(HARM)=0.000 E(CDIH)=11.087 E(NCS )=0.000 E(NOE )=68.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14967.697 E(kin)=3112.305 temperature=175.218 | | Etotal =-18080.002 grad(E)=21.069 E(BOND)=1431.102 E(ANGL)=921.992 | | E(DIHE)=2876.175 E(IMPR)=212.407 E(VDW )=1417.384 E(ELEC)=-25021.721 | | E(HARM)=0.000 E(CDIH)=10.250 E(NCS )=0.000 E(NOE )=72.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.903 E(kin)=17.188 temperature=0.968 | | Etotal =22.214 grad(E)=0.122 E(BOND)=33.459 E(ANGL)=17.929 | | E(DIHE)=5.665 E(IMPR)=7.357 E(VDW )=8.659 E(ELEC)=33.321 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=3.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14846.824 E(kin)=3131.681 temperature=176.309 | | Etotal =-17978.505 grad(E)=21.268 E(BOND)=1440.346 E(ANGL)=934.736 | | E(DIHE)=2890.273 E(IMPR)=214.597 E(VDW )=1368.315 E(ELEC)=-24907.265 | | E(HARM)=0.000 E(CDIH)=11.019 E(NCS )=0.000 E(NOE )=69.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.968 E(kin)=30.693 temperature=1.728 | | Etotal =130.575 grad(E)=0.273 E(BOND)=38.746 E(ANGL)=28.813 | | E(DIHE)=12.522 E(IMPR)=8.169 E(VDW )=55.009 E(ELEC)=132.778 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=5.595 | | 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 757790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15034.702 E(kin)=3102.010 temperature=174.638 | | Etotal =-18136.712 grad(E)=20.907 E(BOND)=1475.853 E(ANGL)=931.347 | | E(DIHE)=2885.203 E(IMPR)=207.355 E(VDW )=1421.640 E(ELEC)=-25137.368 | | E(HARM)=0.000 E(CDIH)=10.220 E(NCS )=0.000 E(NOE )=69.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15017.585 E(kin)=3116.150 temperature=175.434 | | Etotal =-18133.735 grad(E)=20.995 E(BOND)=1422.504 E(ANGL)=920.423 | | E(DIHE)=2888.955 E(IMPR)=209.207 E(VDW )=1404.910 E(ELEC)=-25055.928 | | E(HARM)=0.000 E(CDIH)=10.277 E(NCS )=0.000 E(NOE )=65.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.704 E(kin)=22.976 temperature=1.294 | | Etotal =23.808 grad(E)=0.133 E(BOND)=36.075 E(ANGL)=12.985 | | E(DIHE)=3.808 E(IMPR)=7.977 E(VDW )=21.252 E(ELEC)=39.485 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=3.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14889.514 E(kin)=3127.798 temperature=176.090 | | Etotal =-18017.312 grad(E)=21.200 E(BOND)=1435.886 E(ANGL)=931.158 | | E(DIHE)=2889.944 E(IMPR)=213.250 E(VDW )=1377.464 E(ELEC)=-24944.431 | | E(HARM)=0.000 E(CDIH)=10.834 E(NCS )=0.000 E(NOE )=68.584 | | 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 200 steps ----------------------- | E(kin)+E(total)=153.577 E(kin)=29.728 temperature=1.674 | | Etotal =132.088 grad(E)=0.273 E(BOND)=38.871 E(ANGL)=26.518 | | E(DIHE)=11.025 E(IMPR)=8.450 E(VDW )=51.318 E(ELEC)=133.252 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=5.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : -0.00608 -0.00354 -0.02885 ang. mom. [amu A/ps] :-156092.59699 -94889.57764 -86081.87878 kin. ener. [Kcal/mol] : 0.31393 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-15409.260 E(kin)=2698.812 temperature=151.939 | | Etotal =-18108.071 grad(E)=21.039 E(BOND)=1465.063 E(ANGL)=963.895 | | E(DIHE)=2885.203 E(IMPR)=214.238 E(VDW )=1421.640 E(ELEC)=-25137.368 | | E(HARM)=0.000 E(CDIH)=10.220 E(NCS )=0.000 E(NOE )=69.038 | | 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 759877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15869.910 E(kin)=2662.230 temperature=149.879 | | Etotal =-18532.141 grad(E)=19.596 E(BOND)=1385.784 E(ANGL)=814.401 | | E(DIHE)=2880.746 E(IMPR)=189.008 E(VDW )=1379.652 E(ELEC)=-25265.065 | | E(HARM)=0.000 E(CDIH)=12.931 E(NCS )=0.000 E(NOE )=70.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15694.966 E(kin)=2719.158 temperature=153.084 | | Etotal =-18414.124 grad(E)=19.894 E(BOND)=1352.975 E(ANGL)=860.674 | | E(DIHE)=2882.163 E(IMPR)=194.152 E(VDW )=1388.672 E(ELEC)=-25176.687 | | E(HARM)=0.000 E(CDIH)=11.175 E(NCS )=0.000 E(NOE )=72.751 | | 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)=135.809 E(kin)=30.792 temperature=1.734 | | Etotal =113.598 grad(E)=0.316 E(BOND)=37.261 E(ANGL)=31.186 | | E(DIHE)=4.810 E(IMPR)=5.005 E(VDW )=25.456 E(ELEC)=54.134 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=2.310 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16027.190 E(kin)=2699.217 temperature=151.961 | | Etotal =-18726.407 grad(E)=19.160 E(BOND)=1358.966 E(ANGL)=799.582 | | E(DIHE)=2874.773 E(IMPR)=184.802 E(VDW )=1526.290 E(ELEC)=-25546.099 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=68.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15938.800 E(kin)=2684.408 temperature=151.128 | | Etotal =-18623.208 grad(E)=19.472 E(BOND)=1335.766 E(ANGL)=832.256 | | E(DIHE)=2875.592 E(IMPR)=187.273 E(VDW )=1446.613 E(ELEC)=-25379.794 | | E(HARM)=0.000 E(CDIH)=10.352 E(NCS )=0.000 E(NOE )=68.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.685 E(kin)=20.808 temperature=1.171 | | Etotal =54.756 grad(E)=0.164 E(BOND)=30.856 E(ANGL)=17.872 | | E(DIHE)=2.858 E(IMPR)=7.269 E(VDW )=60.164 E(ELEC)=105.485 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=6.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15816.883 E(kin)=2701.783 temperature=152.106 | | Etotal =-18518.666 grad(E)=19.683 E(BOND)=1344.370 E(ANGL)=846.465 | | E(DIHE)=2878.878 E(IMPR)=190.712 E(VDW )=1417.643 E(ELEC)=-25278.240 | | E(HARM)=0.000 E(CDIH)=10.764 E(NCS )=0.000 E(NOE )=70.743 | | 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 100 steps ----------------------- | E(kin)+E(total)=158.817 E(kin)=31.504 temperature=1.774 | | Etotal =137.406 grad(E)=0.329 E(BOND)=35.275 E(ANGL)=29.118 | | E(DIHE)=5.143 E(IMPR)=7.125 E(VDW )=54.526 E(ELEC)=131.689 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=5.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16073.541 E(kin)=2663.268 temperature=149.938 | | Etotal =-18736.809 grad(E)=19.226 E(BOND)=1352.153 E(ANGL)=813.303 | | E(DIHE)=2889.283 E(IMPR)=190.097 E(VDW )=1592.191 E(ELEC)=-25648.857 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=65.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16063.070 E(kin)=2669.067 temperature=150.264 | | Etotal =-18732.137 grad(E)=19.272 E(BOND)=1335.463 E(ANGL)=812.614 | | E(DIHE)=2877.433 E(IMPR)=185.544 E(VDW )=1591.048 E(ELEC)=-25607.900 | | E(HARM)=0.000 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=65.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.443 E(kin)=17.847 temperature=1.005 | | Etotal =17.744 grad(E)=0.109 E(BOND)=31.089 E(ANGL)=14.388 | | E(DIHE)=5.846 E(IMPR)=8.943 E(VDW )=29.323 E(ELEC)=45.770 | | E(HARM)=0.000 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=2.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15898.945 E(kin)=2690.877 temperature=151.492 | | Etotal =-18589.823 grad(E)=19.546 E(BOND)=1341.401 E(ANGL)=835.181 | | E(DIHE)=2878.396 E(IMPR)=188.990 E(VDW )=1475.445 E(ELEC)=-25388.127 | | E(HARM)=0.000 E(CDIH)=9.906 E(NCS )=0.000 E(NOE )=68.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.195 E(kin)=31.713 temperature=1.785 | | Etotal =151.058 grad(E)=0.337 E(BOND)=34.196 E(ANGL)=29.814 | | E(DIHE)=5.430 E(IMPR)=8.151 E(VDW )=94.609 E(ELEC)=190.813 | | E(HARM)=0.000 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=5.395 | | 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 765334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16051.523 E(kin)=2679.220 temperature=150.836 | | Etotal =-18730.743 grad(E)=19.283 E(BOND)=1357.926 E(ANGL)=831.748 | | E(DIHE)=2895.449 E(IMPR)=187.191 E(VDW )=1564.007 E(ELEC)=-25640.897 | | E(HARM)=0.000 E(CDIH)=10.032 E(NCS )=0.000 E(NOE )=63.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16066.642 E(kin)=2662.420 temperature=149.890 | | Etotal =-18729.062 grad(E)=19.268 E(BOND)=1331.982 E(ANGL)=809.462 | | E(DIHE)=2892.553 E(IMPR)=186.136 E(VDW )=1565.424 E(ELEC)=-25590.998 | | E(HARM)=0.000 E(CDIH)=11.216 E(NCS )=0.000 E(NOE )=65.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.788 E(kin)=14.374 temperature=0.809 | | Etotal =17.873 grad(E)=0.088 E(BOND)=30.096 E(ANGL)=15.142 | | E(DIHE)=4.676 E(IMPR)=7.288 E(VDW )=16.879 E(ELEC)=34.335 | | E(HARM)=0.000 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=4.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15940.870 E(kin)=2683.763 temperature=151.091 | | Etotal =-18624.633 grad(E)=19.477 E(BOND)=1339.046 E(ANGL)=828.752 | | E(DIHE)=2881.935 E(IMPR)=188.276 E(VDW )=1497.939 E(ELEC)=-25438.845 | | E(HARM)=0.000 E(CDIH)=10.234 E(NCS )=0.000 E(NOE )=68.030 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.528 E(kin)=30.948 temperature=1.742 | | Etotal =144.322 grad(E)=0.319 E(BOND)=33.468 E(ANGL)=29.121 | | E(DIHE)=8.072 E(IMPR)=8.040 E(VDW )=91.117 E(ELEC)=187.933 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=5.508 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : 0.00870 -0.00519 -0.01722 ang. mom. [amu A/ps] : 105084.49180-259772.46604 69310.55866 kin. ener. [Kcal/mol] : 0.14212 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-16513.635 E(kin)=2182.349 temperature=122.863 | | Etotal =-18695.984 grad(E)=19.470 E(BOND)=1357.926 E(ANGL)=860.304 | | E(DIHE)=2895.449 E(IMPR)=193.394 E(VDW )=1564.007 E(ELEC)=-25640.897 | | E(HARM)=0.000 E(CDIH)=10.032 E(NCS )=0.000 E(NOE )=63.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16942.931 E(kin)=2246.744 temperature=126.488 | | Etotal =-19189.674 grad(E)=18.040 E(BOND)=1285.238 E(ANGL)=724.310 | | E(DIHE)=2882.708 E(IMPR)=172.680 E(VDW )=1553.414 E(ELEC)=-25884.823 | | E(HARM)=0.000 E(CDIH)=12.158 E(NCS )=0.000 E(NOE )=64.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16779.179 E(kin)=2273.774 temperature=128.010 | | Etotal =-19052.953 grad(E)=18.276 E(BOND)=1249.606 E(ANGL)=748.808 | | E(DIHE)=2889.518 E(IMPR)=176.252 E(VDW )=1512.027 E(ELEC)=-25706.618 | | E(HARM)=0.000 E(CDIH)=10.973 E(NCS )=0.000 E(NOE )=66.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.746 E(kin)=30.289 temperature=1.705 | | Etotal =115.315 grad(E)=0.323 E(BOND)=33.300 E(ANGL)=29.337 | | E(DIHE)=4.014 E(IMPR)=6.483 E(VDW )=30.966 E(ELEC)=79.503 | | E(HARM)=0.000 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=4.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17049.476 E(kin)=2206.789 temperature=124.239 | | Etotal =-19256.265 grad(E)=17.736 E(BOND)=1259.835 E(ANGL)=717.921 | | E(DIHE)=2881.839 E(IMPR)=169.605 E(VDW )=1609.725 E(ELEC)=-25968.375 | | E(HARM)=0.000 E(CDIH)=8.968 E(NCS )=0.000 E(NOE )=64.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16992.152 E(kin)=2232.175 temperature=125.668 | | Etotal =-19224.327 grad(E)=17.851 E(BOND)=1228.142 E(ANGL)=722.712 | | E(DIHE)=2879.521 E(IMPR)=169.100 E(VDW )=1610.845 E(ELEC)=-25907.496 | | E(HARM)=0.000 E(CDIH)=9.083 E(NCS )=0.000 E(NOE )=63.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.523 E(kin)=16.476 temperature=0.928 | | Etotal =35.165 grad(E)=0.174 E(BOND)=30.214 E(ANGL)=13.019 | | E(DIHE)=4.002 E(IMPR)=6.755 E(VDW )=24.163 E(ELEC)=47.208 | | E(HARM)=0.000 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=2.041 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16885.665 E(kin)=2252.975 temperature=126.839 | | Etotal =-19138.640 grad(E)=18.063 E(BOND)=1238.874 E(ANGL)=735.760 | | E(DIHE)=2884.519 E(IMPR)=172.676 E(VDW )=1561.436 E(ELEC)=-25807.057 | | E(HARM)=0.000 E(CDIH)=10.028 E(NCS )=0.000 E(NOE )=65.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.875 E(kin)=32.048 temperature=1.804 | | Etotal =120.869 grad(E)=0.335 E(BOND)=33.557 E(ANGL)=26.179 | | E(DIHE)=6.407 E(IMPR)=7.525 E(VDW )=56.680 E(ELEC)=119.844 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=3.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17036.253 E(kin)=2241.824 temperature=126.211 | | Etotal =-19278.078 grad(E)=17.531 E(BOND)=1237.048 E(ANGL)=696.628 | | E(DIHE)=2880.869 E(IMPR)=160.571 E(VDW )=1507.232 E(ELEC)=-25834.365 | | E(HARM)=0.000 E(CDIH)=11.055 E(NCS )=0.000 E(NOE )=62.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17036.907 E(kin)=2219.076 temperature=124.930 | | Etotal =-19255.983 grad(E)=17.744 E(BOND)=1223.201 E(ANGL)=717.480 | | E(DIHE)=2879.027 E(IMPR)=167.675 E(VDW )=1569.892 E(ELEC)=-25890.949 | | E(HARM)=0.000 E(CDIH)=10.036 E(NCS )=0.000 E(NOE )=67.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.492 E(kin)=13.482 temperature=0.759 | | Etotal =13.926 grad(E)=0.139 E(BOND)=26.378 E(ANGL)=11.653 | | E(DIHE)=3.886 E(IMPR)=4.950 E(VDW )=42.260 E(ELEC)=52.490 | | E(HARM)=0.000 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=3.335 | | 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)=-16936.079 E(kin)=2241.675 temperature=126.203 | | Etotal =-19177.754 grad(E)=17.957 E(BOND)=1233.650 E(ANGL)=729.667 | | E(DIHE)=2882.689 E(IMPR)=171.009 E(VDW )=1564.254 E(ELEC)=-25835.021 | | E(HARM)=0.000 E(CDIH)=10.031 E(NCS )=0.000 E(NOE )=65.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.165 E(kin)=31.633 temperature=1.781 | | Etotal =113.420 grad(E)=0.322 E(BOND)=32.206 E(ANGL)=24.008 | | E(DIHE)=6.253 E(IMPR)=7.174 E(VDW )=52.469 E(ELEC)=109.807 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=3.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17017.615 E(kin)=2213.347 temperature=124.608 | | Etotal =-19230.962 grad(E)=17.808 E(BOND)=1247.219 E(ANGL)=718.273 | | E(DIHE)=2881.874 E(IMPR)=183.114 E(VDW )=1571.106 E(ELEC)=-25901.928 | | E(HARM)=0.000 E(CDIH)=10.179 E(NCS )=0.000 E(NOE )=59.202 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17024.853 E(kin)=2217.910 temperature=124.865 | | Etotal =-19242.763 grad(E)=17.764 E(BOND)=1220.903 E(ANGL)=720.527 | | E(DIHE)=2881.027 E(IMPR)=166.811 E(VDW )=1542.716 E(ELEC)=-25851.837 | | E(HARM)=0.000 E(CDIH)=10.607 E(NCS )=0.000 E(NOE )=66.482 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.989 E(kin)=11.929 temperature=0.672 | | Etotal =11.835 grad(E)=0.091 E(BOND)=25.919 E(ANGL)=15.294 | | E(DIHE)=3.749 E(IMPR)=6.881 E(VDW )=16.396 E(ELEC)=34.524 | | E(HARM)=0.000 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=5.286 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16958.273 E(kin)=2235.734 temperature=125.868 | | Etotal =-19194.006 grad(E)=17.909 E(BOND)=1230.463 E(ANGL)=727.382 | | E(DIHE)=2882.273 E(IMPR)=169.959 E(VDW )=1558.870 E(ELEC)=-25839.225 | | E(HARM)=0.000 E(CDIH)=10.175 E(NCS )=0.000 E(NOE )=66.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.713 E(kin)=29.866 temperature=1.681 | | Etotal =102.350 grad(E)=0.295 E(BOND)=31.247 E(ANGL)=22.504 | | E(DIHE)=5.775 E(IMPR)=7.331 E(VDW )=47.105 E(ELEC)=96.923 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=4.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : 0.01832 -0.01115 0.00021 ang. mom. [amu A/ps] : -47801.61998 -57672.50594-142934.30174 kin. ener. [Kcal/mol] : 0.16379 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-17424.446 E(kin)=1783.138 temperature=100.388 | | Etotal =-19207.584 grad(E)=17.925 E(BOND)=1247.219 E(ANGL)=741.650 | | E(DIHE)=2881.874 E(IMPR)=183.114 E(VDW )=1571.106 E(ELEC)=-25901.928 | | E(HARM)=0.000 E(CDIH)=10.179 E(NCS )=0.000 E(NOE )=59.202 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17912.336 E(kin)=1803.905 temperature=101.557 | | Etotal =-19716.241 grad(E)=15.882 E(BOND)=1141.069 E(ANGL)=614.562 | | E(DIHE)=2884.134 E(IMPR)=133.923 E(VDW )=1604.232 E(ELEC)=-26166.215 | | E(HARM)=0.000 E(CDIH)=9.962 E(NCS )=0.000 E(NOE )=62.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17732.979 E(kin)=1835.577 temperature=103.340 | | Etotal =-19568.557 grad(E)=16.373 E(BOND)=1140.735 E(ANGL)=644.700 | | E(DIHE)=2880.737 E(IMPR)=153.921 E(VDW )=1558.979 E(ELEC)=-26022.858 | | E(HARM)=0.000 E(CDIH)=10.604 E(NCS )=0.000 E(NOE )=64.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.250 E(kin)=34.463 temperature=1.940 | | Etotal =126.607 grad(E)=0.411 E(BOND)=29.698 E(ANGL)=31.620 | | E(DIHE)=3.498 E(IMPR)=7.303 E(VDW )=24.086 E(ELEC)=87.886 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=3.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18006.347 E(kin)=1796.654 temperature=101.149 | | Etotal =-19803.001 grad(E)=15.588 E(BOND)=1147.866 E(ANGL)=614.397 | | E(DIHE)=2871.772 E(IMPR)=137.735 E(VDW )=1717.779 E(ELEC)=-26367.877 | | E(HARM)=0.000 E(CDIH)=7.754 E(NCS )=0.000 E(NOE )=67.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17962.604 E(kin)=1787.233 temperature=100.618 | | Etotal =-19749.837 grad(E)=15.884 E(BOND)=1119.337 E(ANGL)=616.024 | | E(DIHE)=2874.160 E(IMPR)=147.684 E(VDW )=1669.265 E(ELEC)=-26250.931 | | E(HARM)=0.000 E(CDIH)=8.883 E(NCS )=0.000 E(NOE )=65.740 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.784 E(kin)=14.848 temperature=0.836 | | Etotal =31.062 grad(E)=0.234 E(BOND)=24.391 E(ANGL)=11.494 | | E(DIHE)=4.280 E(IMPR)=4.403 E(VDW )=40.126 E(ELEC)=68.913 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=3.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17847.792 E(kin)=1811.405 temperature=101.979 | | Etotal =-19659.197 grad(E)=16.129 E(BOND)=1130.036 E(ANGL)=630.362 | | E(DIHE)=2877.449 E(IMPR)=150.803 E(VDW )=1614.122 E(ELEC)=-26136.894 | | E(HARM)=0.000 E(CDIH)=9.744 E(NCS )=0.000 E(NOE )=65.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.133 E(kin)=35.894 temperature=2.021 | | Etotal =129.278 grad(E)=0.414 E(BOND)=29.205 E(ANGL)=27.777 | | E(DIHE)=5.108 E(IMPR)=6.789 E(VDW )=64.311 E(ELEC)=138.711 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=3.462 | | 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 770840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18053.337 E(kin)=1780.747 temperature=100.253 | | Etotal =-19834.084 grad(E)=15.736 E(BOND)=1128.699 E(ANGL)=613.704 | | E(DIHE)=2885.630 E(IMPR)=140.970 E(VDW )=1679.085 E(ELEC)=-26355.135 | | E(HARM)=0.000 E(CDIH)=11.024 E(NCS )=0.000 E(NOE )=61.939 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18037.021 E(kin)=1782.031 temperature=100.325 | | Etotal =-19819.052 grad(E)=15.735 E(BOND)=1108.089 E(ANGL)=605.185 | | E(DIHE)=2876.041 E(IMPR)=144.619 E(VDW )=1717.483 E(ELEC)=-26345.784 | | E(HARM)=0.000 E(CDIH)=10.630 E(NCS )=0.000 E(NOE )=64.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.765 E(kin)=13.589 temperature=0.765 | | Etotal =14.996 grad(E)=0.165 E(BOND)=25.299 E(ANGL)=11.989 | | E(DIHE)=5.297 E(IMPR)=4.956 E(VDW )=17.323 E(ELEC)=22.555 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=1.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17910.868 E(kin)=1801.614 temperature=101.428 | | Etotal =-19712.482 grad(E)=15.997 E(BOND)=1122.720 E(ANGL)=621.970 | | E(DIHE)=2876.979 E(IMPR)=148.741 E(VDW )=1648.575 E(ELEC)=-26206.524 | | E(HARM)=0.000 E(CDIH)=10.039 E(NCS )=0.000 E(NOE )=65.017 | | 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 150 steps ----------------------- | E(kin)+E(total)=157.080 E(kin)=33.350 temperature=1.878 | | Etotal =129.982 grad(E)=0.397 E(BOND)=29.816 E(ANGL)=26.517 | | E(DIHE)=5.214 E(IMPR)=6.886 E(VDW )=72.328 E(ELEC)=150.643 | | E(HARM)=0.000 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=3.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18006.390 E(kin)=1767.424 temperature=99.503 | | Etotal =-19773.814 grad(E)=15.898 E(BOND)=1150.986 E(ANGL)=631.052 | | E(DIHE)=2876.490 E(IMPR)=148.685 E(VDW )=1647.041 E(ELEC)=-26302.575 | | E(HARM)=0.000 E(CDIH)=9.501 E(NCS )=0.000 E(NOE )=65.006 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18025.945 E(kin)=1770.284 temperature=99.664 | | Etotal =-19796.229 grad(E)=15.765 E(BOND)=1115.955 E(ANGL)=619.230 | | E(DIHE)=2881.885 E(IMPR)=146.152 E(VDW )=1655.802 E(ELEC)=-26290.131 | | E(HARM)=0.000 E(CDIH)=9.205 E(NCS )=0.000 E(NOE )=65.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.286 E(kin)=12.133 temperature=0.683 | | Etotal =16.132 grad(E)=0.169 E(BOND)=19.853 E(ANGL)=9.908 | | E(DIHE)=6.665 E(IMPR)=5.576 E(VDW )=16.713 E(ELEC)=23.951 | | E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=3.894 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17939.637 E(kin)=1793.782 temperature=100.987 | | Etotal =-19733.419 grad(E)=15.939 E(BOND)=1121.029 E(ANGL)=621.285 | | E(DIHE)=2878.206 E(IMPR)=148.094 E(VDW )=1650.382 E(ELEC)=-26227.426 | | E(HARM)=0.000 E(CDIH)=9.830 E(NCS )=0.000 E(NOE )=65.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.027 E(kin)=32.481 temperature=1.829 | | Etotal =118.540 grad(E)=0.368 E(BOND)=27.819 E(ANGL)=23.522 | | E(DIHE)=6.000 E(IMPR)=6.678 E(VDW )=63.271 E(ELEC)=135.920 | | E(HARM)=0.000 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=3.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : 0.00983 -0.01818 0.02298 ang. mom. [amu A/ps] : -43526.57412 52721.15068 -1581.73390 kin. ener. [Kcal/mol] : 0.34012 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-18422.546 E(kin)=1351.268 temperature=76.074 | | Etotal =-19773.814 grad(E)=15.898 E(BOND)=1150.986 E(ANGL)=631.052 | | E(DIHE)=2876.490 E(IMPR)=148.685 E(VDW )=1647.041 E(ELEC)=-26302.575 | | E(HARM)=0.000 E(CDIH)=9.501 E(NCS )=0.000 E(NOE )=65.006 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18908.120 E(kin)=1355.825 temperature=76.331 | | Etotal =-20263.945 grad(E)=13.994 E(BOND)=1042.680 E(ANGL)=530.619 | | E(DIHE)=2866.821 E(IMPR)=117.822 E(VDW )=1697.824 E(ELEC)=-26595.218 | | E(HARM)=0.000 E(CDIH)=10.617 E(NCS )=0.000 E(NOE )=64.890 | | 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)=-18726.305 E(kin)=1391.344 temperature=78.330 | | Etotal =-20117.649 grad(E)=14.372 E(BOND)=1029.834 E(ANGL)=555.283 | | E(DIHE)=2872.974 E(IMPR)=129.829 E(VDW )=1641.538 E(ELEC)=-26419.831 | | E(HARM)=0.000 E(CDIH)=8.570 E(NCS )=0.000 E(NOE )=64.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.277 E(kin)=32.049 temperature=1.804 | | Etotal =120.987 grad(E)=0.431 E(BOND)=30.890 E(ANGL)=26.856 | | E(DIHE)=3.740 E(IMPR)=6.806 E(VDW )=23.622 E(ELEC)=91.801 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=2.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18993.359 E(kin)=1323.234 temperature=74.496 | | Etotal =-20316.593 grad(E)=13.634 E(BOND)=1039.624 E(ANGL)=520.656 | | E(DIHE)=2862.866 E(IMPR)=126.201 E(VDW )=1788.288 E(ELEC)=-26729.394 | | E(HARM)=0.000 E(CDIH)=10.318 E(NCS )=0.000 E(NOE )=64.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18959.777 E(kin)=1341.422 temperature=75.520 | | Etotal =-20301.199 grad(E)=13.790 E(BOND)=1005.070 E(ANGL)=522.363 | | E(DIHE)=2865.336 E(IMPR)=122.019 E(VDW )=1756.489 E(ELEC)=-26648.983 | | E(HARM)=0.000 E(CDIH)=11.311 E(NCS )=0.000 E(NOE )=65.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.624 E(kin)=12.674 temperature=0.714 | | Etotal =24.260 grad(E)=0.153 E(BOND)=23.825 E(ANGL)=10.379 | | E(DIHE)=3.066 E(IMPR)=4.563 E(VDW )=25.911 E(ELEC)=49.950 | | E(HARM)=0.000 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=2.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18843.041 E(kin)=1366.383 temperature=76.925 | | Etotal =-20209.424 grad(E)=14.081 E(BOND)=1017.452 E(ANGL)=538.823 | | E(DIHE)=2869.155 E(IMPR)=125.924 E(VDW )=1699.013 E(ELEC)=-26534.407 | | E(HARM)=0.000 E(CDIH)=9.941 E(NCS )=0.000 E(NOE )=64.675 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.471 E(kin)=34.885 temperature=1.964 | | Etotal =126.633 grad(E)=0.435 E(BOND)=30.236 E(ANGL)=26.180 | | E(DIHE)=5.126 E(IMPR)=6.987 E(VDW )=62.595 E(ELEC)=136.341 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=2.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19002.441 E(kin)=1323.941 temperature=74.536 | | Etotal =-20326.382 grad(E)=13.721 E(BOND)=1022.949 E(ANGL)=510.768 | | E(DIHE)=2867.471 E(IMPR)=126.521 E(VDW )=1720.459 E(ELEC)=-26644.020 | | E(HARM)=0.000 E(CDIH)=8.326 E(NCS )=0.000 E(NOE )=61.144 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18997.654 E(kin)=1333.497 temperature=75.074 | | Etotal =-20331.151 grad(E)=13.693 E(BOND)=1004.936 E(ANGL)=519.256 | | E(DIHE)=2867.168 E(IMPR)=120.717 E(VDW )=1751.597 E(ELEC)=-26668.287 | | E(HARM)=0.000 E(CDIH)=9.773 E(NCS )=0.000 E(NOE )=63.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.556 E(kin)=10.243 temperature=0.577 | | Etotal =11.287 grad(E)=0.110 E(BOND)=24.021 E(ANGL)=7.679 | | E(DIHE)=1.845 E(IMPR)=3.787 E(VDW )=22.470 E(ELEC)=29.378 | | E(HARM)=0.000 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=2.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18894.579 E(kin)=1355.421 temperature=76.308 | | Etotal =-20250.000 grad(E)=13.952 E(BOND)=1013.280 E(ANGL)=532.301 | | E(DIHE)=2868.493 E(IMPR)=124.189 E(VDW )=1716.541 E(ELEC)=-26579.034 | | E(HARM)=0.000 E(CDIH)=9.885 E(NCS )=0.000 E(NOE )=64.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.135 E(kin)=32.964 temperature=1.856 | | Etotal =118.431 grad(E)=0.405 E(BOND)=28.925 E(ANGL)=23.700 | | E(DIHE)=4.419 E(IMPR)=6.584 E(VDW )=58.265 E(ELEC)=129.086 | | E(HARM)=0.000 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=2.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18974.819 E(kin)=1312.972 temperature=73.918 | | Etotal =-20287.791 grad(E)=13.910 E(BOND)=1034.381 E(ANGL)=544.035 | | E(DIHE)=2870.814 E(IMPR)=131.696 E(VDW )=1705.612 E(ELEC)=-26642.983 | | E(HARM)=0.000 E(CDIH)=7.544 E(NCS )=0.000 E(NOE )=61.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18991.217 E(kin)=1328.739 temperature=74.806 | | Etotal =-20319.956 grad(E)=13.706 E(BOND)=1000.739 E(ANGL)=525.065 | | E(DIHE)=2871.494 E(IMPR)=124.925 E(VDW )=1677.145 E(ELEC)=-26595.044 | | E(HARM)=0.000 E(CDIH)=9.233 E(NCS )=0.000 E(NOE )=66.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.333 E(kin)=8.513 temperature=0.479 | | Etotal =12.672 grad(E)=0.113 E(BOND)=23.720 E(ANGL)=11.003 | | E(DIHE)=3.379 E(IMPR)=3.152 E(VDW )=22.081 E(ELEC)=34.576 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=3.490 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18918.738 E(kin)=1348.750 temperature=75.932 | | Etotal =-20267.489 grad(E)=13.890 E(BOND)=1010.145 E(ANGL)=530.492 | | E(DIHE)=2869.243 E(IMPR)=124.373 E(VDW )=1706.692 E(ELEC)=-26583.036 | | E(HARM)=0.000 E(CDIH)=9.722 E(NCS )=0.000 E(NOE )=64.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.182 E(kin)=31.090 temperature=1.750 | | Etotal =107.131 grad(E)=0.371 E(BOND)=28.242 E(ANGL)=21.479 | | E(DIHE)=4.381 E(IMPR)=5.925 E(VDW )=54.397 E(ELEC)=113.333 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=2.793 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : -0.00933 -0.00272 -0.02619 ang. mom. [amu A/ps] : 56806.10075-173310.87745 29984.57862 kin. ener. [Kcal/mol] : 0.27780 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-19412.969 E(kin)=874.821 temperature=49.251 | | Etotal =-20287.791 grad(E)=13.910 E(BOND)=1034.381 E(ANGL)=544.035 | | E(DIHE)=2870.814 E(IMPR)=131.696 E(VDW )=1705.612 E(ELEC)=-26642.983 | | E(HARM)=0.000 E(CDIH)=7.544 E(NCS )=0.000 E(NOE )=61.111 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 777592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19884.276 E(kin)=910.729 temperature=51.273 | | Etotal =-20795.005 grad(E)=11.301 E(BOND)=932.119 E(ANGL)=429.306 | | E(DIHE)=2856.965 E(IMPR)=105.980 E(VDW )=1756.727 E(ELEC)=-26948.861 | | E(HARM)=0.000 E(CDIH)=8.640 E(NCS )=0.000 E(NOE )=64.118 | | 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)=-19703.379 E(kin)=945.924 temperature=53.254 | | Etotal =-20649.303 grad(E)=11.859 E(BOND)=923.328 E(ANGL)=454.094 | | E(DIHE)=2864.943 E(IMPR)=109.984 E(VDW )=1691.348 E(ELEC)=-26768.339 | | E(HARM)=0.000 E(CDIH)=9.177 E(NCS )=0.000 E(NOE )=66.162 | | 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)=144.905 E(kin)=30.318 temperature=1.707 | | Etotal =123.161 grad(E)=0.561 E(BOND)=30.932 E(ANGL)=25.749 | | E(DIHE)=5.370 E(IMPR)=5.880 E(VDW )=25.354 E(ELEC)=92.030 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=3.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19943.093 E(kin)=895.513 temperature=50.416 | | Etotal =-20838.606 grad(E)=11.003 E(BOND)=939.703 E(ANGL)=419.512 | | E(DIHE)=2857.706 E(IMPR)=106.725 E(VDW )=1898.510 E(ELEC)=-27129.942 | | E(HARM)=0.000 E(CDIH)=10.416 E(NCS )=0.000 E(NOE )=58.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19921.493 E(kin)=894.608 temperature=50.365 | | Etotal =-20816.101 grad(E)=11.219 E(BOND)=904.060 E(ANGL)=426.046 | | E(DIHE)=2856.515 E(IMPR)=101.824 E(VDW )=1839.621 E(ELEC)=-27016.134 | | E(HARM)=0.000 E(CDIH)=9.219 E(NCS )=0.000 E(NOE )=62.748 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.514 E(kin)=12.940 temperature=0.728 | | Etotal =17.466 grad(E)=0.268 E(BOND)=27.801 E(ANGL)=11.109 | | E(DIHE)=1.820 E(IMPR)=3.991 E(VDW )=43.292 E(ELEC)=60.373 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=2.006 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19812.436 E(kin)=920.266 temperature=51.809 | | Etotal =-20732.702 grad(E)=11.539 E(BOND)=913.694 E(ANGL)=440.070 | | E(DIHE)=2860.729 E(IMPR)=105.904 E(VDW )=1765.484 E(ELEC)=-26892.237 | | E(HARM)=0.000 E(CDIH)=9.198 E(NCS )=0.000 E(NOE )=64.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.992 E(kin)=34.665 temperature=1.952 | | Etotal =121.211 grad(E)=0.544 E(BOND)=30.946 E(ANGL)=24.288 | | E(DIHE)=5.816 E(IMPR)=6.473 E(VDW )=82.187 E(ELEC)=146.314 | | E(HARM)=0.000 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=3.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19947.054 E(kin)=894.192 temperature=50.342 | | Etotal =-20841.246 grad(E)=11.053 E(BOND)=913.538 E(ANGL)=428.134 | | E(DIHE)=2858.280 E(IMPR)=97.031 E(VDW )=1802.755 E(ELEC)=-27016.777 | | E(HARM)=0.000 E(CDIH)=10.389 E(NCS )=0.000 E(NOE )=65.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19949.897 E(kin)=888.791 temperature=50.037 | | Etotal =-20838.688 grad(E)=11.124 E(BOND)=899.174 E(ANGL)=421.945 | | E(DIHE)=2860.140 E(IMPR)=101.139 E(VDW )=1838.244 E(ELEC)=-27034.165 | | E(HARM)=0.000 E(CDIH)=10.549 E(NCS )=0.000 E(NOE )=64.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.707 E(kin)=8.496 temperature=0.478 | | Etotal =8.282 grad(E)=0.146 E(BOND)=23.601 E(ANGL)=7.946 | | E(DIHE)=2.111 E(IMPR)=2.677 E(VDW )=27.828 E(ELEC)=34.511 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=3.750 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19858.256 E(kin)=909.775 temperature=51.219 | | Etotal =-20768.031 grad(E)=11.401 E(BOND)=908.854 E(ANGL)=434.028 | | E(DIHE)=2860.533 E(IMPR)=104.316 E(VDW )=1789.738 E(ELEC)=-26939.546 | | E(HARM)=0.000 E(CDIH)=9.648 E(NCS )=0.000 E(NOE )=64.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.563 E(kin)=32.331 temperature=1.820 | | Etotal =110.968 grad(E)=0.493 E(BOND)=29.512 E(ANGL)=22.075 | | E(DIHE)=4.911 E(IMPR)=5.947 E(VDW )=77.057 E(ELEC)=138.366 | | E(HARM)=0.000 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=3.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19927.517 E(kin)=876.363 temperature=49.338 | | Etotal =-20803.880 grad(E)=11.303 E(BOND)=910.862 E(ANGL)=441.964 | | E(DIHE)=2865.458 E(IMPR)=107.883 E(VDW )=1744.576 E(ELEC)=-26942.360 | | E(HARM)=0.000 E(CDIH)=8.588 E(NCS )=0.000 E(NOE )=59.151 | | 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)=-19938.986 E(kin)=885.412 temperature=49.847 | | Etotal =-20824.398 grad(E)=11.162 E(BOND)=895.355 E(ANGL)=430.450 | | E(DIHE)=2862.381 E(IMPR)=103.569 E(VDW )=1757.512 E(ELEC)=-26945.158 | | E(HARM)=0.000 E(CDIH)=9.053 E(NCS )=0.000 E(NOE )=62.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.129 E(kin)=5.425 temperature=0.305 | | Etotal =9.351 grad(E)=0.069 E(BOND)=23.220 E(ANGL)=8.535 | | E(DIHE)=2.614 E(IMPR)=2.707 E(VDW )=20.455 E(ELEC)=30.164 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=1.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19878.439 E(kin)=903.684 temperature=50.876 | | Etotal =-20782.123 grad(E)=11.341 E(BOND)=905.480 E(ANGL)=433.134 | | E(DIHE)=2860.995 E(IMPR)=104.129 E(VDW )=1781.681 E(ELEC)=-26940.949 | | E(HARM)=0.000 E(CDIH)=9.500 E(NCS )=0.000 E(NOE )=63.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.038 E(kin)=30.044 temperature=1.691 | | Etotal =99.262 grad(E)=0.440 E(BOND)=28.673 E(ANGL)=19.649 | | E(DIHE)=4.521 E(IMPR)=5.335 E(VDW )=68.939 E(ELEC)=120.799 | | E(HARM)=0.000 E(CDIH)=1.321 E(NCS )=0.000 E(NOE )=3.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 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: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 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: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 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: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 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: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 velocity [A/ps] : 0.00963 0.00759 -0.01047 ang. mom. [amu A/ps] : 46881.50312 95071.59856 -38023.24242 kin. ener. [Kcal/mol] : 0.09257 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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)=-20357.501 E(kin)=446.379 temperature=25.130 | | Etotal =-20803.880 grad(E)=11.303 E(BOND)=910.862 E(ANGL)=441.964 | | E(DIHE)=2865.458 E(IMPR)=107.883 E(VDW )=1744.576 E(ELEC)=-26942.360 | | E(HARM)=0.000 E(CDIH)=8.588 E(NCS )=0.000 E(NOE )=59.151 | | 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 780414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20835.646 E(kin)=462.617 temperature=26.045 | | Etotal =-21298.263 grad(E)=7.895 E(BOND)=807.665 E(ANGL)=331.998 | | E(DIHE)=2851.693 E(IMPR)=81.061 E(VDW )=1826.795 E(ELEC)=-27268.634 | | E(HARM)=0.000 E(CDIH)=8.872 E(NCS )=0.000 E(NOE )=62.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20664.709 E(kin)=502.285 temperature=28.278 | | Etotal =-21166.994 grad(E)=8.593 E(BOND)=811.931 E(ANGL)=355.142 | | E(DIHE)=2857.024 E(IMPR)=87.327 E(VDW )=1753.387 E(ELEC)=-27100.500 | | E(HARM)=0.000 E(CDIH)=8.791 E(NCS )=0.000 E(NOE )=59.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.727 E(kin)=33.579 temperature=1.890 | | Etotal =118.296 grad(E)=0.705 E(BOND)=21.465 E(ANGL)=24.463 | | E(DIHE)=3.444 E(IMPR)=4.514 E(VDW )=33.323 E(ELEC)=103.008 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=1.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20898.343 E(kin)=446.475 temperature=25.136 | | Etotal =-21344.818 grad(E)=7.515 E(BOND)=816.194 E(ANGL)=324.427 | | E(DIHE)=2849.682 E(IMPR)=79.417 E(VDW )=1929.972 E(ELEC)=-27411.677 | | E(HARM)=0.000 E(CDIH)=8.385 E(NCS )=0.000 E(NOE )=58.782 | | 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)=-20872.674 E(kin)=451.222 temperature=25.403 | | Etotal =-21323.896 grad(E)=7.753 E(BOND)=797.479 E(ANGL)=328.301 | | E(DIHE)=2852.067 E(IMPR)=79.839 E(VDW )=1894.173 E(ELEC)=-27346.519 | | E(HARM)=0.000 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=62.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.995 E(kin)=8.846 temperature=0.498 | | Etotal =16.205 grad(E)=0.226 E(BOND)=14.293 E(ANGL)=5.599 | | E(DIHE)=1.992 E(IMPR)=1.403 E(VDW )=29.237 E(ELEC)=42.612 | | E(HARM)=0.000 E(CDIH)=0.510 E(NCS )=0.000 E(NOE )=1.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20768.692 E(kin)=476.753 temperature=26.840 | | Etotal =-21245.445 grad(E)=8.173 E(BOND)=804.705 E(ANGL)=341.722 | | E(DIHE)=2854.546 E(IMPR)=83.583 E(VDW )=1823.780 E(ELEC)=-27223.510 | | E(HARM)=0.000 E(CDIH)=8.736 E(NCS )=0.000 E(NOE )=60.993 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.828 E(kin)=35.422 temperature=1.994 | | Etotal =115.251 grad(E)=0.671 E(BOND)=19.614 E(ANGL)=22.248 | | E(DIHE)=3.750 E(IMPR)=5.019 E(VDW )=77.057 E(ELEC)=146.097 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=1.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20892.156 E(kin)=451.248 temperature=25.405 | | Etotal =-21343.404 grad(E)=7.621 E(BOND)=811.154 E(ANGL)=328.981 | | E(DIHE)=2850.727 E(IMPR)=81.610 E(VDW )=1839.619 E(ELEC)=-27323.920 | | E(HARM)=0.000 E(CDIH)=7.633 E(NCS )=0.000 E(NOE )=60.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20896.718 E(kin)=443.530 temperature=24.970 | | Etotal =-21340.248 grad(E)=7.662 E(BOND)=796.345 E(ANGL)=327.543 | | E(DIHE)=2850.613 E(IMPR)=79.337 E(VDW )=1894.199 E(ELEC)=-27358.877 | | E(HARM)=0.000 E(CDIH)=8.714 E(NCS )=0.000 E(NOE )=61.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.269 E(kin)=6.647 temperature=0.374 | | Etotal =7.262 grad(E)=0.148 E(BOND)=14.248 E(ANGL)=4.839 | | E(DIHE)=1.936 E(IMPR)=2.356 E(VDW )=25.717 E(ELEC)=28.071 | | E(HARM)=0.000 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=1.265 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20811.367 E(kin)=465.679 temperature=26.217 | | Etotal =-21277.046 grad(E)=8.002 E(BOND)=801.918 E(ANGL)=336.996 | | E(DIHE)=2853.235 E(IMPR)=82.167 E(VDW )=1847.253 E(ELEC)=-27268.632 | | E(HARM)=0.000 E(CDIH)=8.729 E(NCS )=0.000 E(NOE )=61.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.232 E(kin)=33.114 temperature=1.864 | | Etotal =104.259 grad(E)=0.604 E(BOND)=18.431 E(ANGL)=19.557 | | E(DIHE)=3.750 E(IMPR)=4.759 E(VDW )=72.670 E(ELEC)=136.251 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=1.778 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 784699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20866.332 E(kin)=433.819 temperature=24.423 | | Etotal =-21300.151 grad(E)=8.001 E(BOND)=822.935 E(ANGL)=342.416 | | E(DIHE)=2855.357 E(IMPR)=84.349 E(VDW )=1806.084 E(ELEC)=-27280.310 | | E(HARM)=0.000 E(CDIH)=8.398 E(NCS )=0.000 E(NOE )=60.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20882.697 E(kin)=440.641 temperature=24.807 | | Etotal =-21323.338 grad(E)=7.723 E(BOND)=795.100 E(ANGL)=332.242 | | E(DIHE)=2855.340 E(IMPR)=79.691 E(VDW )=1806.477 E(ELEC)=-27261.257 | | E(HARM)=0.000 E(CDIH)=8.423 E(NCS )=0.000 E(NOE )=60.646 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.916 E(kin)=4.419 temperature=0.249 | | Etotal =10.894 grad(E)=0.109 E(BOND)=13.343 E(ANGL)=5.102 | | E(DIHE)=2.487 E(IMPR)=1.762 E(VDW )=10.740 E(ELEC)=18.988 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=1.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20829.200 E(kin)=459.419 temperature=25.865 | | Etotal =-21288.619 grad(E)=7.932 E(BOND)=800.214 E(ANGL)=335.807 | | E(DIHE)=2853.761 E(IMPR)=81.548 E(VDW )=1837.059 E(ELEC)=-27266.788 | | E(HARM)=0.000 E(CDIH)=8.652 E(NCS )=0.000 E(NOE )=61.128 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.364 E(kin)=30.738 temperature=1.730 | | Etotal =92.650 grad(E)=0.540 E(BOND)=17.550 E(ANGL)=17.251 | | E(DIHE)=3.595 E(IMPR)=4.349 E(VDW )=65.584 E(ELEC)=118.421 | | E(HARM)=0.000 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=1.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81746 4.95127 25.50694 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= 17877 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21300.151 grad(E)=8.001 E(BOND)=822.935 E(ANGL)=342.416 | | E(DIHE)=2855.357 E(IMPR)=84.349 E(VDW )=1806.084 E(ELEC)=-27280.310 | | E(HARM)=0.000 E(CDIH)=8.398 E(NCS )=0.000 E(NOE )=60.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21308.035 grad(E)=7.768 E(BOND)=818.971 E(ANGL)=339.065 | | E(DIHE)=2855.384 E(IMPR)=83.641 E(VDW )=1805.938 E(ELEC)=-27280.025 | | E(HARM)=0.000 E(CDIH)=8.368 E(NCS )=0.000 E(NOE )=60.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21368.455 grad(E)=5.799 E(BOND)=787.336 E(ANGL)=313.934 | | E(DIHE)=2855.676 E(IMPR)=78.551 E(VDW )=1804.706 E(ELEC)=-27277.467 | | E(HARM)=0.000 E(CDIH)=8.146 E(NCS )=0.000 E(NOE )=60.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21436.859 grad(E)=4.312 E(BOND)=738.342 E(ANGL)=291.314 | | E(DIHE)=2856.961 E(IMPR)=76.263 E(VDW )=1802.109 E(ELEC)=-27270.585 | | E(HARM)=0.000 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=60.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21463.917 grad(E)=6.033 E(BOND)=709.919 E(ANGL)=283.458 | | E(DIHE)=2857.000 E(IMPR)=84.191 E(VDW )=1799.501 E(ELEC)=-27266.539 | | E(HARM)=0.000 E(CDIH)=7.782 E(NCS )=0.000 E(NOE )=60.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21466.969 grad(E)=4.458 E(BOND)=714.901 E(ANGL)=284.826 | | E(DIHE)=2856.953 E(IMPR)=75.200 E(VDW )=1800.090 E(ELEC)=-27267.516 | | E(HARM)=0.000 E(CDIH)=7.803 E(NCS )=0.000 E(NOE )=60.773 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21501.121 grad(E)=2.492 E(BOND)=698.146 E(ANGL)=276.011 | | E(DIHE)=2857.087 E(IMPR)=66.855 E(VDW )=1797.276 E(ELEC)=-27264.960 | | E(HARM)=0.000 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=60.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21501.745 grad(E)=2.794 E(BOND)=697.413 E(ANGL)=275.494 | | E(DIHE)=2857.127 E(IMPR)=67.433 E(VDW )=1796.883 E(ELEC)=-27264.564 | | E(HARM)=0.000 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=60.660 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21515.267 grad(E)=2.655 E(BOND)=692.171 E(ANGL)=271.836 | | E(DIHE)=2857.058 E(IMPR)=65.066 E(VDW )=1794.758 E(ELEC)=-27264.468 | | E(HARM)=0.000 E(CDIH)=7.769 E(NCS )=0.000 E(NOE )=60.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21515.268 grad(E)=2.630 E(BOND)=692.201 E(ANGL)=271.856 | | E(DIHE)=2857.057 E(IMPR)=64.996 E(VDW )=1794.778 E(ELEC)=-27264.469 | | E(HARM)=0.000 E(CDIH)=7.769 E(NCS )=0.000 E(NOE )=60.544 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21528.434 grad(E)=2.647 E(BOND)=687.204 E(ANGL)=267.807 | | E(DIHE)=2857.001 E(IMPR)=64.888 E(VDW )=1791.829 E(ELEC)=-27265.374 | | E(HARM)=0.000 E(CDIH)=7.736 E(NCS )=0.000 E(NOE )=60.476 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21528.564 grad(E)=2.924 E(BOND)=686.929 E(ANGL)=267.512 | | E(DIHE)=2857.001 E(IMPR)=65.740 E(VDW )=1791.519 E(ELEC)=-27265.472 | | E(HARM)=0.000 E(CDIH)=7.737 E(NCS )=0.000 E(NOE )=60.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21545.720 grad(E)=1.906 E(BOND)=684.043 E(ANGL)=263.489 | | E(DIHE)=2856.809 E(IMPR)=62.017 E(VDW )=1787.424 E(ELEC)=-27267.667 | | E(HARM)=0.000 E(CDIH)=7.655 E(NCS )=0.000 E(NOE )=60.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21547.302 grad(E)=2.405 E(BOND)=684.443 E(ANGL)=262.793 | | E(DIHE)=2856.802 E(IMPR)=63.184 E(VDW )=1785.856 E(ELEC)=-27268.552 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=60.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21559.317 grad(E)=2.614 E(BOND)=683.913 E(ANGL)=259.261 | | E(DIHE)=2856.613 E(IMPR)=64.468 E(VDW )=1781.665 E(ELEC)=-27273.462 | | E(HARM)=0.000 E(CDIH)=7.545 E(NCS )=0.000 E(NOE )=60.681 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21559.350 grad(E)=2.481 E(BOND)=683.801 E(ANGL)=259.353 | | E(DIHE)=2856.620 E(IMPR)=64.016 E(VDW )=1781.862 E(ELEC)=-27273.220 | | E(HARM)=0.000 E(CDIH)=7.544 E(NCS )=0.000 E(NOE )=60.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21574.205 grad(E)=1.937 E(BOND)=685.762 E(ANGL)=256.422 | | E(DIHE)=2856.252 E(IMPR)=62.155 E(VDW )=1777.935 E(ELEC)=-27281.048 | | E(HARM)=0.000 E(CDIH)=7.512 E(NCS )=0.000 E(NOE )=60.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21575.058 grad(E)=2.409 E(BOND)=687.473 E(ANGL)=256.137 | | E(DIHE)=2856.183 E(IMPR)=63.338 E(VDW )=1776.844 E(ELEC)=-27283.408 | | E(HARM)=0.000 E(CDIH)=7.519 E(NCS )=0.000 E(NOE )=60.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21593.951 grad(E)=1.757 E(BOND)=689.109 E(ANGL)=253.904 | | E(DIHE)=2855.964 E(IMPR)=62.387 E(VDW )=1773.011 E(ELEC)=-27296.641 | | E(HARM)=0.000 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=61.007 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21595.508 grad(E)=2.245 E(BOND)=691.581 E(ANGL)=254.541 | | E(DIHE)=2855.936 E(IMPR)=63.912 E(VDW )=1771.791 E(ELEC)=-27301.652 | | E(HARM)=0.000 E(CDIH)=7.300 E(NCS )=0.000 E(NOE )=61.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21609.159 grad(E)=2.962 E(BOND)=697.019 E(ANGL)=252.806 | | E(DIHE)=2856.055 E(IMPR)=65.819 E(VDW )=1768.597 E(ELEC)=-27318.063 | | E(HARM)=0.000 E(CDIH)=7.436 E(NCS )=0.000 E(NOE )=61.171 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21609.927 grad(E)=2.371 E(BOND)=694.897 E(ANGL)=252.650 | | E(DIHE)=2856.012 E(IMPR)=63.894 E(VDW )=1769.079 E(ELEC)=-27315.000 | | E(HARM)=0.000 E(CDIH)=7.391 E(NCS )=0.000 E(NOE )=61.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21608.306 grad(E)=4.743 E(BOND)=702.084 E(ANGL)=251.619 | | E(DIHE)=2855.734 E(IMPR)=72.724 E(VDW )=1766.920 E(ELEC)=-27326.180 | | E(HARM)=0.000 E(CDIH)=7.799 E(NCS )=0.000 E(NOE )=60.994 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21616.753 grad(E)=1.866 E(BOND)=697.003 E(ANGL)=251.391 | | E(DIHE)=2855.860 E(IMPR)=62.770 E(VDW )=1767.915 E(ELEC)=-27320.307 | | E(HARM)=0.000 E(CDIH)=7.546 E(NCS )=0.000 E(NOE )=61.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21622.876 grad(E)=1.251 E(BOND)=696.967 E(ANGL)=250.049 | | E(DIHE)=2855.614 E(IMPR)=61.625 E(VDW )=1767.185 E(ELEC)=-27322.825 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=60.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21624.436 grad(E)=1.682 E(BOND)=697.884 E(ANGL)=249.517 | | E(DIHE)=2855.440 E(IMPR)=62.496 E(VDW )=1766.668 E(ELEC)=-27324.882 | | E(HARM)=0.000 E(CDIH)=7.702 E(NCS )=0.000 E(NOE )=60.738 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21632.139 grad(E)=1.793 E(BOND)=695.754 E(ANGL)=248.355 | | E(DIHE)=2855.440 E(IMPR)=62.489 E(VDW )=1765.881 E(ELEC)=-27328.061 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=60.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-21632.585 grad(E)=2.283 E(BOND)=695.537 E(ANGL)=248.288 | | E(DIHE)=2855.450 E(IMPR)=63.584 E(VDW )=1765.695 E(ELEC)=-27329.026 | | E(HARM)=0.000 E(CDIH)=7.608 E(NCS )=0.000 E(NOE )=60.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21640.718 grad(E)=1.832 E(BOND)=693.167 E(ANGL)=248.688 | | E(DIHE)=2855.508 E(IMPR)=62.848 E(VDW )=1765.228 E(ELEC)=-27333.638 | | E(HARM)=0.000 E(CDIH)=7.602 E(NCS )=0.000 E(NOE )=59.879 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21640.718 grad(E)=1.828 E(BOND)=693.169 E(ANGL)=248.685 | | E(DIHE)=2855.508 E(IMPR)=62.838 E(VDW )=1765.229 E(ELEC)=-27333.628 | | E(HARM)=0.000 E(CDIH)=7.602 E(NCS )=0.000 E(NOE )=59.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21648.384 grad(E)=1.133 E(BOND)=690.248 E(ANGL)=248.627 | | E(DIHE)=2855.385 E(IMPR)=62.006 E(VDW )=1765.188 E(ELEC)=-27337.199 | | E(HARM)=0.000 E(CDIH)=7.661 E(NCS )=0.000 E(NOE )=59.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-21650.578 grad(E)=1.387 E(BOND)=689.444 E(ANGL)=249.513 | | E(DIHE)=2855.318 E(IMPR)=62.872 E(VDW )=1765.334 E(ELEC)=-27340.372 | | E(HARM)=0.000 E(CDIH)=7.757 E(NCS )=0.000 E(NOE )=59.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21656.437 grad(E)=1.443 E(BOND)=686.737 E(ANGL)=248.694 | | E(DIHE)=2854.938 E(IMPR)=62.749 E(VDW )=1765.955 E(ELEC)=-27342.802 | | E(HARM)=0.000 E(CDIH)=7.804 E(NCS )=0.000 E(NOE )=59.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21656.444 grad(E)=1.493 E(BOND)=686.707 E(ANGL)=248.702 | | E(DIHE)=2854.927 E(IMPR)=62.831 E(VDW )=1765.982 E(ELEC)=-27342.886 | | E(HARM)=0.000 E(CDIH)=7.807 E(NCS )=0.000 E(NOE )=59.486 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21660.115 grad(E)=2.453 E(BOND)=684.527 E(ANGL)=247.985 | | E(DIHE)=2854.338 E(IMPR)=65.029 E(VDW )=1766.933 E(ELEC)=-27346.292 | | E(HARM)=0.000 E(CDIH)=7.758 E(NCS )=0.000 E(NOE )=59.607 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21660.712 grad(E)=1.738 E(BOND)=684.887 E(ANGL)=248.009 | | E(DIHE)=2854.490 E(IMPR)=63.292 E(VDW )=1766.643 E(ELEC)=-27345.369 | | E(HARM)=0.000 E(CDIH)=7.765 E(NCS )=0.000 E(NOE )=59.571 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21666.857 grad(E)=1.133 E(BOND)=684.062 E(ANGL)=247.459 | | E(DIHE)=2854.083 E(IMPR)=62.359 E(VDW )=1767.441 E(ELEC)=-27349.679 | | E(HARM)=0.000 E(CDIH)=7.664 E(NCS )=0.000 E(NOE )=59.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21668.327 grad(E)=1.483 E(BOND)=684.386 E(ANGL)=247.709 | | E(DIHE)=2853.802 E(IMPR)=63.107 E(VDW )=1768.189 E(ELEC)=-27353.033 | | E(HARM)=0.000 E(CDIH)=7.603 E(NCS )=0.000 E(NOE )=59.910 | | E(COUP)=0.000 E(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 =-21674.451 grad(E)=1.447 E(BOND)=685.931 E(ANGL)=247.207 | | E(DIHE)=2853.782 E(IMPR)=63.307 E(VDW )=1769.493 E(ELEC)=-27361.884 | | E(HARM)=0.000 E(CDIH)=7.477 E(NCS )=0.000 E(NOE )=60.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21674.512 grad(E)=1.598 E(BOND)=686.261 E(ANGL)=247.252 | | E(DIHE)=2853.789 E(IMPR)=63.643 E(VDW )=1769.656 E(ELEC)=-27362.857 | | E(HARM)=0.000 E(CDIH)=7.469 E(NCS )=0.000 E(NOE )=60.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-21678.124 grad(E)=2.464 E(BOND)=689.375 E(ANGL)=246.619 | | E(DIHE)=2853.739 E(IMPR)=65.391 E(VDW )=1771.462 E(ELEC)=-27372.709 | | E(HARM)=0.000 E(CDIH)=7.422 E(NCS )=0.000 E(NOE )=60.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-21678.879 grad(E)=1.676 E(BOND)=688.148 E(ANGL)=246.592 | | E(DIHE)=2853.748 E(IMPR)=63.652 E(VDW )=1770.888 E(ELEC)=-27369.823 | | E(HARM)=0.000 E(CDIH)=7.431 E(NCS )=0.000 E(NOE )=60.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21683.794 grad(E)=1.210 E(BOND)=690.027 E(ANGL)=245.643 | | E(DIHE)=2853.553 E(IMPR)=62.780 E(VDW )=1772.297 E(ELEC)=-27376.156 | | E(HARM)=0.000 E(CDIH)=7.431 E(NCS )=0.000 E(NOE )=60.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21683.872 grad(E)=1.361 E(BOND)=690.443 E(ANGL)=245.596 | | E(DIHE)=2853.533 E(IMPR)=63.011 E(VDW )=1772.517 E(ELEC)=-27377.059 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=60.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21688.129 grad(E)=1.114 E(BOND)=690.771 E(ANGL)=244.429 | | E(DIHE)=2853.406 E(IMPR)=62.220 E(VDW )=1773.776 E(ELEC)=-27380.936 | | E(HARM)=0.000 E(CDIH)=7.485 E(NCS )=0.000 E(NOE )=60.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21688.510 grad(E)=1.462 E(BOND)=691.246 E(ANGL)=244.173 | | E(DIHE)=2853.363 E(IMPR)=62.613 E(VDW )=1774.318 E(ELEC)=-27382.484 | | E(HARM)=0.000 E(CDIH)=7.513 E(NCS )=0.000 E(NOE )=60.750 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21692.120 grad(E)=1.520 E(BOND)=692.935 E(ANGL)=243.706 | | E(DIHE)=2853.248 E(IMPR)=61.996 E(VDW )=1776.486 E(ELEC)=-27388.903 | | E(HARM)=0.000 E(CDIH)=7.641 E(NCS )=0.000 E(NOE )=60.771 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21692.307 grad(E)=1.218 E(BOND)=692.457 E(ANGL)=243.683 | | E(DIHE)=2853.263 E(IMPR)=61.580 E(VDW )=1776.073 E(ELEC)=-27387.743 | | E(HARM)=0.000 E(CDIH)=7.614 E(NCS )=0.000 E(NOE )=60.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21695.866 grad(E)=0.939 E(BOND)=692.996 E(ANGL)=243.793 | | E(DIHE)=2853.008 E(IMPR)=60.946 E(VDW )=1777.419 E(ELEC)=-27392.392 | | E(HARM)=0.000 E(CDIH)=7.681 E(NCS )=0.000 E(NOE )=60.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21696.353 grad(E)=1.282 E(BOND)=693.693 E(ANGL)=244.117 | | E(DIHE)=2852.893 E(IMPR)=61.259 E(VDW )=1778.171 E(ELEC)=-27394.854 | | E(HARM)=0.000 E(CDIH)=7.728 E(NCS )=0.000 E(NOE )=60.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-21698.852 grad(E)=1.911 E(BOND)=694.051 E(ANGL)=244.537 | | E(DIHE)=2852.696 E(IMPR)=62.161 E(VDW )=1780.768 E(ELEC)=-27401.236 | | E(HARM)=0.000 E(CDIH)=7.744 E(NCS )=0.000 E(NOE )=60.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21699.279 grad(E)=1.336 E(BOND)=693.775 E(ANGL)=244.299 | | E(DIHE)=2852.745 E(IMPR)=61.129 E(VDW )=1780.027 E(ELEC)=-27399.475 | | E(HARM)=0.000 E(CDIH)=7.736 E(NCS )=0.000 E(NOE )=60.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21703.103 grad(E)=0.909 E(BOND)=692.655 E(ANGL)=243.834 | | E(DIHE)=2852.662 E(IMPR)=60.612 E(VDW )=1782.209 E(ELEC)=-27403.079 | | E(HARM)=0.000 E(CDIH)=7.698 E(NCS )=0.000 E(NOE )=60.307 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21703.500 grad(E)=1.165 E(BOND)=692.541 E(ANGL)=243.861 | | E(DIHE)=2852.643 E(IMPR)=60.981 E(VDW )=1783.214 E(ELEC)=-27404.667 | | E(HARM)=0.000 E(CDIH)=7.694 E(NCS )=0.000 E(NOE )=60.232 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21706.743 grad(E)=1.231 E(BOND)=690.290 E(ANGL)=242.889 | | E(DIHE)=2852.371 E(IMPR)=61.349 E(VDW )=1785.985 E(ELEC)=-27407.362 | | E(HARM)=0.000 E(CDIH)=7.651 E(NCS )=0.000 E(NOE )=60.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21706.743 grad(E)=1.239 E(BOND)=690.281 E(ANGL)=242.886 | | E(DIHE)=2852.369 E(IMPR)=61.363 E(VDW )=1786.003 E(ELEC)=-27407.379 | | E(HARM)=0.000 E(CDIH)=7.651 E(NCS )=0.000 E(NOE )=60.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21708.032 grad(E)=1.846 E(BOND)=688.870 E(ANGL)=242.524 | | E(DIHE)=2852.181 E(IMPR)=62.674 E(VDW )=1788.982 E(ELEC)=-27410.903 | | E(HARM)=0.000 E(CDIH)=7.712 E(NCS )=0.000 E(NOE )=59.928 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21708.767 grad(E)=1.054 E(BOND)=689.195 E(ANGL)=242.538 | | E(DIHE)=2852.246 E(IMPR)=61.326 E(VDW )=1787.843 E(ELEC)=-27409.580 | | E(HARM)=0.000 E(CDIH)=7.681 E(NCS )=0.000 E(NOE )=59.984 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-21710.936 grad(E)=0.690 E(BOND)=688.937 E(ANGL)=242.542 | | E(DIHE)=2852.234 E(IMPR)=60.797 E(VDW )=1789.237 E(ELEC)=-27412.294 | | E(HARM)=0.000 E(CDIH)=7.732 E(NCS )=0.000 E(NOE )=59.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21711.635 grad(E)=0.887 E(BOND)=689.111 E(ANGL)=242.833 | | E(DIHE)=2852.240 E(IMPR)=60.915 E(VDW )=1790.632 E(ELEC)=-27414.939 | | E(HARM)=0.000 E(CDIH)=7.791 E(NCS )=0.000 E(NOE )=59.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21714.552 grad(E)=0.675 E(BOND)=689.392 E(ANGL)=242.999 | | E(DIHE)=2852.224 E(IMPR)=60.525 E(VDW )=1792.801 E(ELEC)=-27419.871 | | E(HARM)=0.000 E(CDIH)=7.760 E(NCS )=0.000 E(NOE )=59.618 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-21715.220 grad(E)=0.974 E(BOND)=690.209 E(ANGL)=243.504 | | E(DIHE)=2852.224 E(IMPR)=60.693 E(VDW )=1794.503 E(ELEC)=-27423.613 | | E(HARM)=0.000 E(CDIH)=7.763 E(NCS )=0.000 E(NOE )=59.497 | | 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= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-21717.353 grad(E)=1.785 E(BOND)=691.092 E(ANGL)=243.138 | | E(DIHE)=2851.885 E(IMPR)=62.302 E(VDW )=1798.417 E(ELEC)=-27431.120 | | E(HARM)=0.000 E(CDIH)=7.656 E(NCS )=0.000 E(NOE )=59.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21717.772 grad(E)=1.239 E(BOND)=690.605 E(ANGL)=243.079 | | E(DIHE)=2851.977 E(IMPR)=61.252 E(VDW )=1797.261 E(ELEC)=-27428.957 | | E(HARM)=0.000 E(CDIH)=7.673 E(NCS )=0.000 E(NOE )=59.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21719.905 grad(E)=1.089 E(BOND)=691.702 E(ANGL)=242.576 | | E(DIHE)=2851.764 E(IMPR)=61.357 E(VDW )=1800.116 E(ELEC)=-27434.294 | | E(HARM)=0.000 E(CDIH)=7.682 E(NCS )=0.000 E(NOE )=59.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21719.964 grad(E)=0.921 E(BOND)=691.471 E(ANGL)=242.596 | | E(DIHE)=2851.792 E(IMPR)=61.125 E(VDW )=1799.705 E(ELEC)=-27433.543 | | E(HARM)=0.000 E(CDIH)=7.677 E(NCS )=0.000 E(NOE )=59.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21721.808 grad(E)=0.677 E(BOND)=691.933 E(ANGL)=242.235 | | E(DIHE)=2851.743 E(IMPR)=60.789 E(VDW )=1801.173 E(ELEC)=-27436.520 | | E(HARM)=0.000 E(CDIH)=7.701 E(NCS )=0.000 E(NOE )=59.137 | | 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= 68 ------ stepsize= 0.0002 ----------------------- | Etotal =-21722.506 grad(E)=0.993 E(BOND)=692.873 E(ANGL)=242.078 | | E(DIHE)=2851.698 E(IMPR)=60.994 E(VDW )=1802.828 E(ELEC)=-27439.792 | | E(HARM)=0.000 E(CDIH)=7.758 E(NCS )=0.000 E(NOE )=59.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-21723.891 grad(E)=1.631 E(BOND)=694.801 E(ANGL)=242.290 | | E(DIHE)=2851.525 E(IMPR)=61.748 E(VDW )=1806.235 E(ELEC)=-27447.162 | | E(HARM)=0.000 E(CDIH)=7.744 E(NCS )=0.000 E(NOE )=58.928 | | 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= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-21724.254 grad(E)=1.078 E(BOND)=694.068 E(ANGL)=242.137 | | E(DIHE)=2851.576 E(IMPR)=60.960 E(VDW )=1805.152 E(ELEC)=-27444.858 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=58.967 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21726.355 grad(E)=0.790 E(BOND)=694.805 E(ANGL)=242.289 | | E(DIHE)=2851.498 E(IMPR)=60.795 E(VDW )=1807.575 E(ELEC)=-27449.892 | | E(HARM)=0.000 E(CDIH)=7.661 E(NCS )=0.000 E(NOE )=58.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21726.446 grad(E)=0.952 E(BOND)=695.094 E(ANGL)=242.397 | | E(DIHE)=2851.482 E(IMPR)=61.003 E(VDW )=1808.204 E(ELEC)=-27451.171 | | E(HARM)=0.000 E(CDIH)=7.645 E(NCS )=0.000 E(NOE )=58.901 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21728.534 grad(E)=0.756 E(BOND)=694.826 E(ANGL)=242.196 | | E(DIHE)=2851.536 E(IMPR)=60.731 E(VDW )=1810.583 E(ELEC)=-27454.941 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=58.911 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21728.653 grad(E)=0.938 E(BOND)=694.876 E(ANGL)=242.216 | | E(DIHE)=2851.557 E(IMPR)=60.921 E(VDW )=1811.315 E(ELEC)=-27456.074 | | E(HARM)=0.000 E(CDIH)=7.622 E(NCS )=0.000 E(NOE )=58.915 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21730.463 grad(E)=1.075 E(BOND)=693.563 E(ANGL)=241.469 | | E(DIHE)=2851.547 E(IMPR)=61.217 E(VDW )=1814.383 E(ELEC)=-27459.371 | | E(HARM)=0.000 E(CDIH)=7.720 E(NCS )=0.000 E(NOE )=59.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21730.512 grad(E)=0.917 E(BOND)=693.683 E(ANGL)=241.532 | | E(DIHE)=2851.547 E(IMPR)=60.994 E(VDW )=1813.949 E(ELEC)=-27458.914 | | E(HARM)=0.000 E(CDIH)=7.703 E(NCS )=0.000 E(NOE )=58.995 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21732.551 grad(E)=0.697 E(BOND)=692.557 E(ANGL)=241.039 | | E(DIHE)=2851.419 E(IMPR)=60.857 E(VDW )=1816.575 E(ELEC)=-27461.926 | | E(HARM)=0.000 E(CDIH)=7.802 E(NCS )=0.000 E(NOE )=59.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21732.604 grad(E)=0.808 E(BOND)=692.435 E(ANGL)=241.006 | | E(DIHE)=2851.397 E(IMPR)=60.994 E(VDW )=1817.081 E(ELEC)=-27462.492 | | E(HARM)=0.000 E(CDIH)=7.824 E(NCS )=0.000 E(NOE )=59.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21734.352 grad(E)=0.865 E(BOND)=691.986 E(ANGL)=241.438 | | E(DIHE)=2851.190 E(IMPR)=61.175 E(VDW )=1819.585 E(ELEC)=-27466.822 | | E(HARM)=0.000 E(CDIH)=7.769 E(NCS )=0.000 E(NOE )=59.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21734.361 grad(E)=0.929 E(BOND)=691.986 E(ANGL)=241.494 | | E(DIHE)=2851.175 E(IMPR)=61.249 E(VDW )=1819.782 E(ELEC)=-27467.155 | | E(HARM)=0.000 E(CDIH)=7.768 E(NCS )=0.000 E(NOE )=59.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21735.316 grad(E)=1.213 E(BOND)=692.119 E(ANGL)=242.173 | | E(DIHE)=2850.949 E(IMPR)=61.525 E(VDW )=1822.741 E(ELEC)=-27472.157 | | E(HARM)=0.000 E(CDIH)=7.790 E(NCS )=0.000 E(NOE )=59.544 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21735.566 grad(E)=0.782 E(BOND)=691.988 E(ANGL)=241.899 | | E(DIHE)=2851.017 E(IMPR)=61.059 E(VDW )=1821.804 E(ELEC)=-27470.592 | | E(HARM)=0.000 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=59.480 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21736.874 grad(E)=0.571 E(BOND)=691.828 E(ANGL)=241.759 | | E(DIHE)=2850.898 E(IMPR)=60.722 E(VDW )=1823.399 E(ELEC)=-27472.880 | | E(HARM)=0.000 E(CDIH)=7.834 E(NCS )=0.000 E(NOE )=59.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-21737.420 grad(E)=0.822 E(BOND)=691.969 E(ANGL)=241.792 | | E(DIHE)=2850.765 E(IMPR)=60.727 E(VDW )=1825.322 E(ELEC)=-27475.587 | | E(HARM)=0.000 E(CDIH)=7.924 E(NCS )=0.000 E(NOE )=59.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21738.464 grad(E)=1.423 E(BOND)=691.767 E(ANGL)=241.549 | | E(DIHE)=2850.634 E(IMPR)=61.061 E(VDW )=1829.143 E(ELEC)=-27480.422 | | E(HARM)=0.000 E(CDIH)=7.974 E(NCS )=0.000 E(NOE )=59.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21738.710 grad(E)=0.960 E(BOND)=691.737 E(ANGL)=241.559 | | E(DIHE)=2850.671 E(IMPR)=60.572 E(VDW )=1827.970 E(ELEC)=-27478.955 | | E(HARM)=0.000 E(CDIH)=7.956 E(NCS )=0.000 E(NOE )=59.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21740.254 grad(E)=0.635 E(BOND)=691.731 E(ANGL)=241.409 | | E(DIHE)=2850.614 E(IMPR)=60.222 E(VDW )=1830.732 E(ELEC)=-27482.746 | | E(HARM)=0.000 E(CDIH)=7.909 E(NCS )=0.000 E(NOE )=59.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21740.316 grad(E)=0.753 E(BOND)=691.809 E(ANGL)=241.422 | | E(DIHE)=2850.603 E(IMPR)=60.304 E(VDW )=1831.416 E(ELEC)=-27483.672 | | E(HARM)=0.000 E(CDIH)=7.902 E(NCS )=0.000 E(NOE )=59.901 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21741.757 grad(E)=0.517 E(BOND)=692.429 E(ANGL)=241.443 | | E(DIHE)=2850.490 E(IMPR)=60.173 E(VDW )=1833.631 E(ELEC)=-27487.683 | | E(HARM)=0.000 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=59.948 | | 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= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =-21742.160 grad(E)=0.700 E(BOND)=693.239 E(ANGL)=241.644 | | E(DIHE)=2850.401 E(IMPR)=60.417 E(VDW )=1835.604 E(ELEC)=-27491.200 | | E(HARM)=0.000 E(CDIH)=7.742 E(NCS )=0.000 E(NOE )=59.993 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-21743.843 grad(E)=0.714 E(BOND)=695.141 E(ANGL)=241.363 | | E(DIHE)=2850.358 E(IMPR)=60.434 E(VDW )=1839.254 E(ELEC)=-27498.153 | | E(HARM)=0.000 E(CDIH)=7.802 E(NCS )=0.000 E(NOE )=59.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21743.849 grad(E)=0.755 E(BOND)=695.289 E(ANGL)=241.366 | | E(DIHE)=2850.357 E(IMPR)=60.471 E(VDW )=1839.476 E(ELEC)=-27498.571 | | E(HARM)=0.000 E(CDIH)=7.808 E(NCS )=0.000 E(NOE )=59.956 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21744.582 grad(E)=1.388 E(BOND)=696.302 E(ANGL)=240.602 | | E(DIHE)=2850.382 E(IMPR)=61.283 E(VDW )=1843.440 E(ELEC)=-27504.262 | | E(HARM)=0.000 E(CDIH)=7.841 E(NCS )=0.000 E(NOE )=59.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21744.927 grad(E)=0.845 E(BOND)=695.834 E(ANGL)=240.808 | | E(DIHE)=2850.370 E(IMPR)=60.574 E(VDW )=1841.996 E(ELEC)=-27502.209 | | E(HARM)=0.000 E(CDIH)=7.824 E(NCS )=0.000 E(NOE )=59.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21746.281 grad(E)=0.608 E(BOND)=695.862 E(ANGL)=240.150 | | E(DIHE)=2850.448 E(IMPR)=60.467 E(VDW )=1844.532 E(ELEC)=-27505.324 | | E(HARM)=0.000 E(CDIH)=7.822 E(NCS )=0.000 E(NOE )=59.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21746.376 grad(E)=0.759 E(BOND)=695.966 E(ANGL)=239.992 | | E(DIHE)=2850.478 E(IMPR)=60.613 E(VDW )=1845.412 E(ELEC)=-27506.391 | | E(HARM)=0.000 E(CDIH)=7.830 E(NCS )=0.000 E(NOE )=59.724 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21747.664 grad(E)=0.783 E(BOND)=695.953 E(ANGL)=239.932 | | E(DIHE)=2850.627 E(IMPR)=60.454 E(VDW )=1848.085 E(ELEC)=-27510.127 | | E(HARM)=0.000 E(CDIH)=7.819 E(NCS )=0.000 E(NOE )=59.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21747.677 grad(E)=0.866 E(BOND)=695.979 E(ANGL)=239.943 | | E(DIHE)=2850.645 E(IMPR)=60.515 E(VDW )=1848.389 E(ELEC)=-27510.547 | | E(HARM)=0.000 E(CDIH)=7.820 E(NCS )=0.000 E(NOE )=59.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21748.982 grad(E)=0.750 E(BOND)=696.365 E(ANGL)=240.352 | | E(DIHE)=2850.656 E(IMPR)=60.179 E(VDW )=1851.342 E(ELEC)=-27515.196 | | E(HARM)=0.000 E(CDIH)=7.876 E(NCS )=0.000 E(NOE )=59.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21748.982 grad(E)=0.752 E(BOND)=696.366 E(ANGL)=240.353 | | E(DIHE)=2850.656 E(IMPR)=60.180 E(VDW )=1851.349 E(ELEC)=-27515.206 | | E(HARM)=0.000 E(CDIH)=7.876 E(NCS )=0.000 E(NOE )=59.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21750.141 grad(E)=0.662 E(BOND)=696.464 E(ANGL)=240.414 | | E(DIHE)=2850.472 E(IMPR)=60.248 E(VDW )=1853.629 E(ELEC)=-27518.648 | | E(HARM)=0.000 E(CDIH)=7.909 E(NCS )=0.000 E(NOE )=59.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21750.180 grad(E)=0.789 E(BOND)=696.534 E(ANGL)=240.458 | | E(DIHE)=2850.434 E(IMPR)=60.388 E(VDW )=1854.135 E(ELEC)=-27519.404 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=59.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21751.218 grad(E)=0.778 E(BOND)=696.237 E(ANGL)=240.352 | | E(DIHE)=2850.299 E(IMPR)=60.491 E(VDW )=1857.045 E(ELEC)=-27522.892 | | E(HARM)=0.000 E(CDIH)=7.949 E(NCS )=0.000 E(NOE )=59.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21751.237 grad(E)=0.681 E(BOND)=696.242 E(ANGL)=240.347 | | E(DIHE)=2850.315 E(IMPR)=60.393 E(VDW )=1856.699 E(ELEC)=-27522.482 | | E(HARM)=0.000 E(CDIH)=7.943 E(NCS )=0.000 E(NOE )=59.307 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21752.346 grad(E)=0.480 E(BOND)=695.296 E(ANGL)=240.026 | | E(DIHE)=2850.367 E(IMPR)=60.258 E(VDW )=1858.553 E(ELEC)=-27524.050 | | E(HARM)=0.000 E(CDIH)=7.914 E(NCS )=0.000 E(NOE )=59.290 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21752.551 grad(E)=0.653 E(BOND)=694.825 E(ANGL)=239.919 | | E(DIHE)=2850.410 E(IMPR)=60.407 E(VDW )=1859.774 E(ELEC)=-27525.069 | | E(HARM)=0.000 E(CDIH)=7.904 E(NCS )=0.000 E(NOE )=59.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21753.957 grad(E)=0.568 E(BOND)=694.356 E(ANGL)=239.801 | | E(DIHE)=2850.400 E(IMPR)=60.353 E(VDW )=1862.422 E(ELEC)=-27528.460 | | E(HARM)=0.000 E(CDIH)=7.931 E(NCS )=0.000 E(NOE )=59.240 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21754.002 grad(E)=0.673 E(BOND)=694.339 E(ANGL)=239.826 | | E(DIHE)=2850.401 E(IMPR)=60.446 E(VDW )=1862.994 E(ELEC)=-27529.182 | | E(HARM)=0.000 E(CDIH)=7.941 E(NCS )=0.000 E(NOE )=59.233 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0004 ----------------------- | Etotal =-21754.770 grad(E)=1.233 E(BOND)=695.379 E(ANGL)=240.154 | | E(DIHE)=2850.338 E(IMPR)=61.064 E(VDW )=1866.201 E(ELEC)=-27535.117 | | E(HARM)=0.000 E(CDIH)=8.020 E(NCS )=0.000 E(NOE )=59.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21754.989 grad(E)=0.813 E(BOND)=694.951 E(ANGL)=239.982 | | E(DIHE)=2850.356 E(IMPR)=60.588 E(VDW )=1865.166 E(ELEC)=-27533.220 | | E(HARM)=0.000 E(CDIH)=7.985 E(NCS )=0.000 E(NOE )=59.202 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21756.039 grad(E)=0.621 E(BOND)=695.697 E(ANGL)=240.167 | | E(DIHE)=2850.348 E(IMPR)=60.459 E(VDW )=1867.379 E(ELEC)=-27537.309 | | E(HARM)=0.000 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=59.191 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21756.043 grad(E)=0.660 E(BOND)=695.762 E(ANGL)=240.190 | | E(DIHE)=2850.348 E(IMPR)=60.490 E(VDW )=1867.530 E(ELEC)=-27537.584 | | E(HARM)=0.000 E(CDIH)=8.032 E(NCS )=0.000 E(NOE )=59.191 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21757.054 grad(E)=0.497 E(BOND)=695.819 E(ANGL)=240.124 | | E(DIHE)=2850.382 E(IMPR)=60.296 E(VDW )=1869.148 E(ELEC)=-27540.006 | | E(HARM)=0.000 E(CDIH)=7.983 E(NCS )=0.000 E(NOE )=59.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-21757.360 grad(E)=0.725 E(BOND)=696.077 E(ANGL)=240.206 | | E(DIHE)=2850.419 E(IMPR)=60.352 E(VDW )=1870.671 E(ELEC)=-27542.254 | | E(HARM)=0.000 E(CDIH)=7.960 E(NCS )=0.000 E(NOE )=59.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-21757.686 grad(E)=1.342 E(BOND)=696.693 E(ANGL)=240.020 | | E(DIHE)=2850.406 E(IMPR)=60.859 E(VDW )=1873.799 E(ELEC)=-27546.641 | | E(HARM)=0.000 E(CDIH)=7.955 E(NCS )=0.000 E(NOE )=59.221 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21758.112 grad(E)=0.704 E(BOND)=696.352 E(ANGL)=240.045 | | E(DIHE)=2850.410 E(IMPR)=60.222 E(VDW )=1872.448 E(ELEC)=-27544.760 | | E(HARM)=0.000 E(CDIH)=7.956 E(NCS )=0.000 E(NOE )=59.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21759.140 grad(E)=0.460 E(BOND)=696.728 E(ANGL)=239.619 | | E(DIHE)=2850.361 E(IMPR)=60.124 E(VDW )=1874.058 E(ELEC)=-27547.233 | | E(HARM)=0.000 E(CDIH)=7.986 E(NCS )=0.000 E(NOE )=59.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21759.386 grad(E)=0.601 E(BOND)=697.224 E(ANGL)=239.408 | | E(DIHE)=2850.327 E(IMPR)=60.241 E(VDW )=1875.334 E(ELEC)=-27549.165 | | E(HARM)=0.000 E(CDIH)=8.025 E(NCS )=0.000 E(NOE )=59.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21760.592 grad(E)=0.485 E(BOND)=697.825 E(ANGL)=239.536 | | E(DIHE)=2850.326 E(IMPR)=60.060 E(VDW )=1877.488 E(ELEC)=-27553.159 | | E(HARM)=0.000 E(CDIH)=8.071 E(NCS )=0.000 E(NOE )=59.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21760.721 grad(E)=0.646 E(BOND)=698.230 E(ANGL)=239.687 | | E(DIHE)=2850.329 E(IMPR)=60.138 E(VDW )=1878.470 E(ELEC)=-27554.955 | | E(HARM)=0.000 E(CDIH)=8.101 E(NCS )=0.000 E(NOE )=59.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-21761.524 grad(E)=1.063 E(BOND)=698.711 E(ANGL)=240.133 | | E(DIHE)=2850.255 E(IMPR)=60.629 E(VDW )=1881.714 E(ELEC)=-27560.392 | | E(HARM)=0.000 E(CDIH)=8.021 E(NCS )=0.000 E(NOE )=59.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21761.675 grad(E)=0.742 E(BOND)=698.487 E(ANGL)=239.956 | | E(DIHE)=2850.273 E(IMPR)=60.263 E(VDW )=1880.783 E(ELEC)=-27558.848 | | E(HARM)=0.000 E(CDIH)=8.040 E(NCS )=0.000 E(NOE )=59.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21762.619 grad(E)=0.660 E(BOND)=698.096 E(ANGL)=239.948 | | E(DIHE)=2850.203 E(IMPR)=60.284 E(VDW )=1883.075 E(ELEC)=-27561.669 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=59.479 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21762.620 grad(E)=0.653 E(BOND)=698.098 E(ANGL)=239.947 | | E(DIHE)=2850.204 E(IMPR)=60.277 E(VDW )=1883.051 E(ELEC)=-27561.639 | | E(HARM)=0.000 E(CDIH)=7.966 E(NCS )=0.000 E(NOE )=59.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21763.517 grad(E)=0.525 E(BOND)=697.418 E(ANGL)=239.638 | | E(DIHE)=2850.165 E(IMPR)=60.071 E(VDW )=1884.819 E(ELEC)=-27563.151 | | E(HARM)=0.000 E(CDIH)=7.975 E(NCS )=0.000 E(NOE )=59.548 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21763.582 grad(E)=0.667 E(BOND)=697.241 E(ANGL)=239.569 | | E(DIHE)=2850.154 E(IMPR)=60.131 E(VDW )=1885.449 E(ELEC)=-27563.682 | | E(HARM)=0.000 E(CDIH)=7.982 E(NCS )=0.000 E(NOE )=59.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21764.281 grad(E)=0.855 E(BOND)=696.656 E(ANGL)=239.382 | | E(DIHE)=2850.124 E(IMPR)=60.126 E(VDW )=1887.847 E(ELEC)=-27566.075 | | E(HARM)=0.000 E(CDIH)=8.031 E(NCS )=0.000 E(NOE )=59.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21764.338 grad(E)=0.659 E(BOND)=696.745 E(ANGL)=239.398 | | E(DIHE)=2850.130 E(IMPR)=59.989 E(VDW )=1887.328 E(ELEC)=-27565.562 | | E(HARM)=0.000 E(CDIH)=8.019 E(NCS )=0.000 E(NOE )=59.616 | | E(COUP)=0.000 E(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 =-21765.243 grad(E)=0.523 E(BOND)=696.586 E(ANGL)=239.546 | | E(DIHE)=2850.087 E(IMPR)=59.781 E(VDW )=1889.138 E(ELEC)=-27568.018 | | E(HARM)=0.000 E(CDIH)=8.015 E(NCS )=0.000 E(NOE )=59.622 | | 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= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21765.285 grad(E)=0.637 E(BOND)=696.595 E(ANGL)=239.621 | | E(DIHE)=2850.078 E(IMPR)=59.825 E(VDW )=1889.620 E(ELEC)=-27568.665 | | E(HARM)=0.000 E(CDIH)=8.018 E(NCS )=0.000 E(NOE )=59.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21766.066 grad(E)=0.726 E(BOND)=696.892 E(ANGL)=239.976 | | E(DIHE)=2850.026 E(IMPR)=59.874 E(VDW )=1891.714 E(ELEC)=-27572.092 | | E(HARM)=0.000 E(CDIH)=7.953 E(NCS )=0.000 E(NOE )=59.591 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21766.074 grad(E)=0.659 E(BOND)=696.850 E(ANGL)=239.934 | | E(DIHE)=2850.030 E(IMPR)=59.819 E(VDW )=1891.523 E(ELEC)=-27571.783 | | E(HARM)=0.000 E(CDIH)=7.958 E(NCS )=0.000 E(NOE )=59.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21767.007 grad(E)=0.485 E(BOND)=697.114 E(ANGL)=239.985 | | E(DIHE)=2850.039 E(IMPR)=59.625 E(VDW )=1893.404 E(ELEC)=-27574.654 | | E(HARM)=0.000 E(CDIH)=7.941 E(NCS )=0.000 E(NOE )=59.539 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21767.039 grad(E)=0.572 E(BOND)=697.222 E(ANGL)=240.027 | | E(DIHE)=2850.042 E(IMPR)=59.667 E(VDW )=1893.826 E(ELEC)=-27575.290 | | E(HARM)=0.000 E(CDIH)=7.940 E(NCS )=0.000 E(NOE )=59.527 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21767.998 grad(E)=0.432 E(BOND)=697.170 E(ANGL)=239.572 | | E(DIHE)=2849.987 E(IMPR)=59.591 E(VDW )=1895.503 E(ELEC)=-27577.296 | | E(HARM)=0.000 E(CDIH)=8.022 E(NCS )=0.000 E(NOE )=59.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21768.117 grad(E)=0.574 E(BOND)=697.259 E(ANGL)=239.422 | | E(DIHE)=2849.964 E(IMPR)=59.694 E(VDW )=1896.344 E(ELEC)=-27578.287 | | E(HARM)=0.000 E(CDIH)=8.071 E(NCS )=0.000 E(NOE )=59.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0004 ----------------------- | Etotal =-21768.798 grad(E)=0.954 E(BOND)=697.734 E(ANGL)=239.352 | | E(DIHE)=2849.748 E(IMPR)=60.051 E(VDW )=1898.901 E(ELEC)=-27581.923 | | E(HARM)=0.000 E(CDIH)=8.037 E(NCS )=0.000 E(NOE )=59.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21768.904 grad(E)=0.684 E(BOND)=697.542 E(ANGL)=239.326 | | E(DIHE)=2849.804 E(IMPR)=59.787 E(VDW )=1898.209 E(ELEC)=-27580.948 | | E(HARM)=0.000 E(CDIH)=8.043 E(NCS )=0.000 E(NOE )=59.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.574 grad(E)=0.641 E(BOND)=698.254 E(ANGL)=239.544 | | E(DIHE)=2849.610 E(IMPR)=59.901 E(VDW )=1900.042 E(ELEC)=-27584.155 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=59.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21769.589 grad(E)=0.552 E(BOND)=698.141 E(ANGL)=239.502 | | E(DIHE)=2849.635 E(IMPR)=59.822 E(VDW )=1899.802 E(ELEC)=-27583.739 | | E(HARM)=0.000 E(CDIH)=7.974 E(NCS )=0.000 E(NOE )=59.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21770.251 grad(E)=0.408 E(BOND)=698.579 E(ANGL)=239.618 | | E(DIHE)=2849.546 E(IMPR)=59.802 E(VDW )=1900.807 E(ELEC)=-27585.806 | | E(HARM)=0.000 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=59.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-21770.471 grad(E)=0.586 E(BOND)=699.153 E(ANGL)=239.822 | | E(DIHE)=2849.461 E(IMPR)=59.972 E(VDW )=1901.820 E(ELEC)=-27587.865 | | E(HARM)=0.000 E(CDIH)=7.923 E(NCS )=0.000 E(NOE )=59.242 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21770.883 grad(E)=1.039 E(BOND)=699.561 E(ANGL)=239.943 | | E(DIHE)=2849.405 E(IMPR)=60.222 E(VDW )=1903.757 E(ELEC)=-27590.989 | | E(HARM)=0.000 E(CDIH)=7.957 E(NCS )=0.000 E(NOE )=59.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21771.047 grad(E)=0.653 E(BOND)=699.370 E(ANGL)=239.870 | | E(DIHE)=2849.424 E(IMPR)=59.919 E(VDW )=1903.080 E(ELEC)=-27589.905 | | E(HARM)=0.000 E(CDIH)=7.943 E(NCS )=0.000 E(NOE )=59.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21771.808 grad(E)=0.417 E(BOND)=699.151 E(ANGL)=239.773 | | E(DIHE)=2849.405 E(IMPR)=59.610 E(VDW )=1904.310 E(ELEC)=-27591.322 | | E(HARM)=0.000 E(CDIH)=7.976 E(NCS )=0.000 E(NOE )=59.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21771.896 grad(E)=0.525 E(BOND)=699.123 E(ANGL)=239.778 | | E(DIHE)=2849.398 E(IMPR)=59.596 E(VDW )=1904.901 E(ELEC)=-27591.993 | | E(HARM)=0.000 E(CDIH)=7.996 E(NCS )=0.000 E(NOE )=59.305 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21772.668 grad(E)=0.368 E(BOND)=698.766 E(ANGL)=239.545 | | E(DIHE)=2849.355 E(IMPR)=59.573 E(VDW )=1906.061 E(ELEC)=-27593.275 | | E(HARM)=0.000 E(CDIH)=7.955 E(NCS )=0.000 E(NOE )=59.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-21772.847 grad(E)=0.495 E(BOND)=698.644 E(ANGL)=239.462 | | E(DIHE)=2849.326 E(IMPR)=59.686 E(VDW )=1906.962 E(ELEC)=-27594.253 | | E(HARM)=0.000 E(CDIH)=7.939 E(NCS )=0.000 E(NOE )=59.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-21773.530 grad(E)=0.726 E(BOND)=698.746 E(ANGL)=239.656 | | E(DIHE)=2849.441 E(IMPR)=59.858 E(VDW )=1908.662 E(ELEC)=-27597.291 | | E(HARM)=0.000 E(CDIH)=7.954 E(NCS )=0.000 E(NOE )=59.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21773.556 grad(E)=0.607 E(BOND)=698.693 E(ANGL)=239.601 | | E(DIHE)=2849.422 E(IMPR)=59.764 E(VDW )=1908.387 E(ELEC)=-27596.805 | | E(HARM)=0.000 E(CDIH)=7.949 E(NCS )=0.000 E(NOE )=59.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21774.082 grad(E)=0.688 E(BOND)=698.773 E(ANGL)=239.795 | | E(DIHE)=2849.479 E(IMPR)=59.887 E(VDW )=1909.752 E(ELEC)=-27599.177 | | E(HARM)=0.000 E(CDIH)=7.955 E(NCS )=0.000 E(NOE )=59.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21774.119 grad(E)=0.537 E(BOND)=698.729 E(ANGL)=239.737 | | E(DIHE)=2849.467 E(IMPR)=59.767 E(VDW )=1909.470 E(ELEC)=-27598.691 | | E(HARM)=0.000 E(CDIH)=7.952 E(NCS )=0.000 E(NOE )=59.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21774.724 grad(E)=0.415 E(BOND)=698.364 E(ANGL)=239.672 | | E(DIHE)=2849.446 E(IMPR)=59.744 E(VDW )=1910.288 E(ELEC)=-27599.582 | | E(HARM)=0.000 E(CDIH)=7.909 E(NCS )=0.000 E(NOE )=59.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21774.819 grad(E)=0.570 E(BOND)=698.219 E(ANGL)=239.679 | | E(DIHE)=2849.436 E(IMPR)=59.860 E(VDW )=1910.769 E(ELEC)=-27600.099 | | E(HARM)=0.000 E(CDIH)=7.888 E(NCS )=0.000 E(NOE )=59.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21775.276 grad(E)=0.733 E(BOND)=697.906 E(ANGL)=239.512 | | E(DIHE)=2849.398 E(IMPR)=59.983 E(VDW )=1912.013 E(ELEC)=-27601.329 | | E(HARM)=0.000 E(CDIH)=7.867 E(NCS )=0.000 E(NOE )=59.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21775.338 grad(E)=0.530 E(BOND)=697.953 E(ANGL)=239.532 | | E(DIHE)=2849.407 E(IMPR)=59.834 E(VDW )=1911.690 E(ELEC)=-27601.013 | | E(HARM)=0.000 E(CDIH)=7.870 E(NCS )=0.000 E(NOE )=59.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21775.902 grad(E)=0.433 E(BOND)=697.988 E(ANGL)=239.392 | | E(DIHE)=2849.365 E(IMPR)=59.770 E(VDW )=1912.454 E(ELEC)=-27602.119 | | E(HARM)=0.000 E(CDIH)=7.906 E(NCS )=0.000 E(NOE )=59.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21775.938 grad(E)=0.542 E(BOND)=698.034 E(ANGL)=239.369 | | E(DIHE)=2849.353 E(IMPR)=59.833 E(VDW )=1912.706 E(ELEC)=-27602.478 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=59.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21776.502 grad(E)=0.581 E(BOND)=698.536 E(ANGL)=239.452 | | E(DIHE)=2849.312 E(IMPR)=59.782 E(VDW )=1913.757 E(ELEC)=-27604.588 | | E(HARM)=0.000 E(CDIH)=7.980 E(NCS )=0.000 E(NOE )=59.267 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21776.504 grad(E)=0.548 E(BOND)=698.500 E(ANGL)=239.443 | | E(DIHE)=2849.314 E(IMPR)=59.765 E(VDW )=1913.697 E(ELEC)=-27604.469 | | E(HARM)=0.000 E(CDIH)=7.976 E(NCS )=0.000 E(NOE )=59.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21777.060 grad(E)=0.483 E(BOND)=699.185 E(ANGL)=239.641 | | E(DIHE)=2849.324 E(IMPR)=59.766 E(VDW )=1914.741 E(ELEC)=-27606.896 | | E(HARM)=0.000 E(CDIH)=7.973 E(NCS )=0.000 E(NOE )=59.207 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21777.060 grad(E)=0.478 E(BOND)=699.177 E(ANGL)=239.638 | | E(DIHE)=2849.324 E(IMPR)=59.762 E(VDW )=1914.730 E(ELEC)=-27606.871 | | E(HARM)=0.000 E(CDIH)=7.973 E(NCS )=0.000 E(NOE )=59.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21777.659 grad(E)=0.347 E(BOND)=699.398 E(ANGL)=239.681 | | E(DIHE)=2849.383 E(IMPR)=59.701 E(VDW )=1915.420 E(ELEC)=-27608.326 | | E(HARM)=0.000 E(CDIH)=7.925 E(NCS )=0.000 E(NOE )=59.159 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21777.774 grad(E)=0.469 E(BOND)=699.645 E(ANGL)=239.772 | | E(DIHE)=2849.425 E(IMPR)=59.766 E(VDW )=1915.889 E(ELEC)=-27609.298 | | E(HARM)=0.000 E(CDIH)=7.900 E(NCS )=0.000 E(NOE )=59.127 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0004 ----------------------- | Etotal =-21778.410 grad(E)=0.635 E(BOND)=699.670 E(ANGL)=239.416 | | E(DIHE)=2849.425 E(IMPR)=60.028 E(VDW )=1916.806 E(ELEC)=-27610.743 | | E(HARM)=0.000 E(CDIH)=7.917 E(NCS )=0.000 E(NOE )=59.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21778.414 grad(E)=0.591 E(BOND)=699.655 E(ANGL)=239.431 | | E(DIHE)=2849.425 E(IMPR)=59.988 E(VDW )=1916.742 E(ELEC)=-27610.644 | | E(HARM)=0.000 E(CDIH)=7.914 E(NCS )=0.000 E(NOE )=59.075 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21778.819 grad(E)=0.680 E(BOND)=699.870 E(ANGL)=239.370 | | E(DIHE)=2849.417 E(IMPR)=60.013 E(VDW )=1917.601 E(ELEC)=-27612.076 | | E(HARM)=0.000 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=59.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-21778.882 grad(E)=0.483 E(BOND)=699.780 E(ANGL)=239.365 | | E(DIHE)=2849.418 E(IMPR)=59.895 E(VDW )=1917.368 E(ELEC)=-27611.695 | | E(HARM)=0.000 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=59.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21779.360 grad(E)=0.351 E(BOND)=699.768 E(ANGL)=239.430 | | E(DIHE)=2849.410 E(IMPR)=59.804 E(VDW )=1917.758 E(ELEC)=-27612.501 | | E(HARM)=0.000 E(CDIH)=7.920 E(NCS )=0.000 E(NOE )=59.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-21779.530 grad(E)=0.491 E(BOND)=699.854 E(ANGL)=239.570 | | E(DIHE)=2849.403 E(IMPR)=59.846 E(VDW )=1918.173 E(ELEC)=-27613.342 | | E(HARM)=0.000 E(CDIH)=7.914 E(NCS )=0.000 E(NOE )=59.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21779.895 grad(E)=0.850 E(BOND)=699.803 E(ANGL)=239.763 | | E(DIHE)=2849.373 E(IMPR)=60.038 E(VDW )=1918.939 E(ELEC)=-27614.823 | | E(HARM)=0.000 E(CDIH)=7.938 E(NCS )=0.000 E(NOE )=59.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21779.981 grad(E)=0.577 E(BOND)=699.785 E(ANGL)=239.681 | | E(DIHE)=2849.382 E(IMPR)=59.844 E(VDW )=1918.703 E(ELEC)=-27614.374 | | E(HARM)=0.000 E(CDIH)=7.929 E(NCS )=0.000 E(NOE )=59.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21780.507 grad(E)=0.400 E(BOND)=699.652 E(ANGL)=239.689 | | E(DIHE)=2849.382 E(IMPR)=59.715 E(VDW )=1919.228 E(ELEC)=-27615.210 | | E(HARM)=0.000 E(CDIH)=7.947 E(NCS )=0.000 E(NOE )=59.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21780.523 grad(E)=0.457 E(BOND)=699.647 E(ANGL)=239.704 | | E(DIHE)=2849.382 E(IMPR)=59.739 E(VDW )=1919.335 E(ELEC)=-27615.377 | | E(HARM)=0.000 E(CDIH)=7.952 E(NCS )=0.000 E(NOE )=59.096 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21781.021 grad(E)=0.329 E(BOND)=699.220 E(ANGL)=239.433 | | E(DIHE)=2849.434 E(IMPR)=59.642 E(VDW )=1919.680 E(ELEC)=-27615.470 | | E(HARM)=0.000 E(CDIH)=7.914 E(NCS )=0.000 E(NOE )=59.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-21781.154 grad(E)=0.446 E(BOND)=698.955 E(ANGL)=239.259 | | E(DIHE)=2849.479 E(IMPR)=59.682 E(VDW )=1919.979 E(ELEC)=-27615.544 | | E(HARM)=0.000 E(CDIH)=7.885 E(NCS )=0.000 E(NOE )=59.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0004 ----------------------- | Etotal =-21781.622 grad(E)=0.629 E(BOND)=698.436 E(ANGL)=239.101 | | E(DIHE)=2849.513 E(IMPR)=59.781 E(VDW )=1920.559 E(ELEC)=-27616.022 | | E(HARM)=0.000 E(CDIH)=7.792 E(NCS )=0.000 E(NOE )=59.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21781.644 grad(E)=0.518 E(BOND)=698.502 E(ANGL)=239.113 | | E(DIHE)=2849.506 E(IMPR)=59.705 E(VDW )=1920.455 E(ELEC)=-27615.939 | | E(HARM)=0.000 E(CDIH)=7.807 E(NCS )=0.000 E(NOE )=59.207 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21782.119 grad(E)=0.478 E(BOND)=698.483 E(ANGL)=239.256 | | E(DIHE)=2849.532 E(IMPR)=59.576 E(VDW )=1920.947 E(ELEC)=-27616.993 | | E(HARM)=0.000 E(CDIH)=7.814 E(NCS )=0.000 E(NOE )=59.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21782.119 grad(E)=0.465 E(BOND)=698.481 E(ANGL)=239.250 | | E(DIHE)=2849.531 E(IMPR)=59.572 E(VDW )=1920.933 E(ELEC)=-27616.963 | | E(HARM)=0.000 E(CDIH)=7.814 E(NCS )=0.000 E(NOE )=59.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21782.605 grad(E)=0.415 E(BOND)=698.681 E(ANGL)=239.331 | | E(DIHE)=2849.520 E(IMPR)=59.503 E(VDW )=1921.274 E(ELEC)=-27618.121 | | E(HARM)=0.000 E(CDIH)=7.898 E(NCS )=0.000 E(NOE )=59.309 | | E(COUP)=0.000 E(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 =-21782.636 grad(E)=0.521 E(BOND)=698.779 E(ANGL)=239.379 | | E(DIHE)=2849.517 E(IMPR)=59.547 E(VDW )=1921.387 E(ELEC)=-27618.497 | | E(HARM)=0.000 E(CDIH)=7.928 E(NCS )=0.000 E(NOE )=59.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21782.984 grad(E)=0.611 E(BOND)=699.174 E(ANGL)=239.480 | | E(DIHE)=2849.418 E(IMPR)=59.548 E(VDW )=1921.811 E(ELEC)=-27619.791 | | E(HARM)=0.000 E(CDIH)=7.998 E(NCS )=0.000 E(NOE )=59.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21783.026 grad(E)=0.451 E(BOND)=699.055 E(ANGL)=239.441 | | E(DIHE)=2849.442 E(IMPR)=59.463 E(VDW )=1921.705 E(ELEC)=-27619.475 | | E(HARM)=0.000 E(CDIH)=7.980 E(NCS )=0.000 E(NOE )=59.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21783.433 grad(E)=0.346 E(BOND)=699.095 E(ANGL)=239.307 | | E(DIHE)=2849.358 E(IMPR)=59.448 E(VDW )=1921.906 E(ELEC)=-27619.863 | | E(HARM)=0.000 E(CDIH)=7.936 E(NCS )=0.000 E(NOE )=59.379 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21783.531 grad(E)=0.480 E(BOND)=699.190 E(ANGL)=239.244 | | E(DIHE)=2849.294 E(IMPR)=59.540 E(VDW )=1922.068 E(ELEC)=-27620.165 | | E(HARM)=0.000 E(CDIH)=7.907 E(NCS )=0.000 E(NOE )=59.392 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21783.883 grad(E)=0.682 E(BOND)=699.317 E(ANGL)=238.989 | | E(DIHE)=2849.203 E(IMPR)=59.759 E(VDW )=1922.419 E(ELEC)=-27620.839 | | E(HARM)=0.000 E(CDIH)=7.877 E(NCS )=0.000 E(NOE )=59.392 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21783.919 grad(E)=0.518 E(BOND)=699.268 E(ANGL)=239.035 | | E(DIHE)=2849.224 E(IMPR)=59.627 E(VDW )=1922.336 E(ELEC)=-27620.684 | | E(HARM)=0.000 E(CDIH)=7.883 E(NCS )=0.000 E(NOE )=59.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21784.394 grad(E)=0.364 E(BOND)=699.489 E(ANGL)=238.949 | | E(DIHE)=2849.167 E(IMPR)=59.591 E(VDW )=1922.569 E(ELEC)=-27621.450 | | E(HARM)=0.000 E(CDIH)=7.913 E(NCS )=0.000 E(NOE )=59.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21784.419 grad(E)=0.435 E(BOND)=699.581 E(ANGL)=238.941 | | E(DIHE)=2849.152 E(IMPR)=59.640 E(VDW )=1922.638 E(ELEC)=-27621.671 | | E(HARM)=0.000 E(CDIH)=7.923 E(NCS )=0.000 E(NOE )=59.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21784.890 grad(E)=0.319 E(BOND)=699.967 E(ANGL)=239.070 | | E(DIHE)=2849.053 E(IMPR)=59.575 E(VDW )=1922.742 E(ELEC)=-27622.622 | | E(HARM)=0.000 E(CDIH)=7.957 E(NCS )=0.000 E(NOE )=59.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21784.963 grad(E)=0.417 E(BOND)=700.249 E(ANGL)=239.183 | | E(DIHE)=2848.996 E(IMPR)=59.632 E(VDW )=1922.806 E(ELEC)=-27623.172 | | E(HARM)=0.000 E(CDIH)=7.979 E(NCS )=0.000 E(NOE )=59.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21785.460 grad(E)=0.442 E(BOND)=700.312 E(ANGL)=239.252 | | E(DIHE)=2848.926 E(IMPR)=59.663 E(VDW )=1922.825 E(ELEC)=-27623.743 | | E(HARM)=0.000 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=59.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21785.460 grad(E)=0.444 E(BOND)=700.313 E(ANGL)=239.252 | | E(DIHE)=2848.926 E(IMPR)=59.664 E(VDW )=1922.825 E(ELEC)=-27623.746 | | E(HARM)=0.000 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=59.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-21785.671 grad(E)=0.761 E(BOND)=699.717 E(ANGL)=239.034 | | E(DIHE)=2848.941 E(IMPR)=59.887 E(VDW )=1922.823 E(ELEC)=-27623.413 | | E(HARM)=0.000 E(CDIH)=7.912 E(NCS )=0.000 E(NOE )=59.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-21785.775 grad(E)=0.469 E(BOND)=699.906 E(ANGL)=239.095 | | E(DIHE)=2848.935 E(IMPR)=59.678 E(VDW )=1922.822 E(ELEC)=-27623.536 | | E(HARM)=0.000 E(CDIH)=7.912 E(NCS )=0.000 E(NOE )=59.414 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21786.187 grad(E)=0.347 E(BOND)=699.316 E(ANGL)=238.873 | | E(DIHE)=2848.996 E(IMPR)=59.573 E(VDW )=1922.821 E(ELEC)=-27623.147 | | E(HARM)=0.000 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=59.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21786.229 grad(E)=0.443 E(BOND)=699.093 E(ANGL)=238.799 | | E(DIHE)=2849.024 E(IMPR)=59.594 E(VDW )=1922.823 E(ELEC)=-27622.975 | | E(HARM)=0.000 E(CDIH)=7.963 E(NCS )=0.000 E(NOE )=59.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21786.555 grad(E)=0.543 E(BOND)=698.906 E(ANGL)=238.813 | | E(DIHE)=2849.094 E(IMPR)=59.680 E(VDW )=1922.729 E(ELEC)=-27623.196 | | E(HARM)=0.000 E(CDIH)=7.947 E(NCS )=0.000 E(NOE )=59.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21786.563 grad(E)=0.472 E(BOND)=698.922 E(ANGL)=238.806 | | E(DIHE)=2849.085 E(IMPR)=59.633 E(VDW )=1922.741 E(ELEC)=-27623.167 | | E(HARM)=0.000 E(CDIH)=7.949 E(NCS )=0.000 E(NOE )=59.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($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 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.902 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.670 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.220 E(NOE)= 2.410 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.382 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.242 E(NOE)= 2.926 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.233 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.273 E(NOE)= 3.717 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.492 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.222 E(NOE)= 2.464 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.397 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.227 E(NOE)= 2.575 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.757 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.207 E(NOE)= 2.153 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.382 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.212 E(NOE)= 2.256 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.290 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.210 E(NOE)= 2.198 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.348 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.208 E(NOE)= 2.154 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 10 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 10 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 10.0000 (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 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.927 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.127 E(NOE)= 0.806 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.901 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.101 E(NOE)= 0.507 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.993 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.133 E(NOE)= 0.880 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.983 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.123 E(NOE)= 0.752 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.902 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.670 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.220 E(NOE)= 2.410 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.382 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.242 E(NOE)= 2.926 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.606 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.156 E(NOE)= 1.221 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.485 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.185 E(NOE)= 1.705 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.888 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.188 E(NOE)= 1.769 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.233 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.273 E(NOE)= 3.717 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.492 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.222 E(NOE)= 2.464 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.746 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.196 E(NOE)= 1.926 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.871 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.111 E(NOE)= 0.621 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.397 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.227 E(NOE)= 2.575 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.939 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.169 E(NOE)= 1.425 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.757 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.207 E(NOE)= 2.153 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.534 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.114 E(NOE)= 0.646 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.496 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.136 E(NOE)= 0.931 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.558 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.138 E(NOE)= 0.948 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.181 E(NOE)= 1.637 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.487 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.187 E(NOE)= 1.745 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.564 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.114 E(NOE)= 0.647 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.634 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.154 E(NOE)= 1.179 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.361 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.151 E(NOE)= 1.134 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.421 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.181 E(NOE)= 1.635 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.382 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.212 E(NOE)= 2.256 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.290 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.210 E(NOE)= 2.198 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.348 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.208 E(NOE)= 2.154 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 29 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 29 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 29.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.284639E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.840 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.839815 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.264 1.329 -0.065 1.053 250.000 ( 21 N | 21 CA ) 1.403 1.458 -0.055 0.743 250.000 ( 39 C | 40 N ) 1.270 1.329 -0.059 0.858 250.000 ( 80 N | 80 CA ) 1.403 1.458 -0.055 0.745 250.000 ( 111 N | 111 CA ) 1.398 1.458 -0.060 0.912 250.000 ( 121 N | 121 CA ) 1.406 1.458 -0.052 0.679 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188268E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 N | 6 CA | 6 C ) 105.763 111.140 -5.377 2.202 250.000 ( 15 N | 15 CA | 15 C ) 105.475 111.140 -5.665 2.444 250.000 ( 17 C | 18 N | 18 HN ) 112.778 119.249 -6.471 0.638 50.000 ( 25 HN | 25 N | 25 CA ) 113.923 119.237 -5.314 0.430 50.000 ( 24 C | 25 N | 25 HN ) 124.565 119.249 5.316 0.430 50.000 ( 30 HN | 30 N | 30 CA ) 114.042 119.237 -5.195 0.411 50.000 ( 31 HN | 31 N | 31 CA ) 113.830 119.237 -5.406 0.445 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.333 109.283 -5.950 0.539 50.000 ( 38 CB | 38 CG | 38 HG2 ) 103.638 108.724 -5.086 0.394 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.026 108.693 5.333 0.433 50.000 ( 40 N | 40 CA | 40 C ) 106.029 111.140 -5.111 1.989 250.000 ( 46 CB | 46 OG1 | 46 HG1 ) 102.101 109.500 -7.399 0.834 50.000 ( 66 CE | 66 NZ | 66 HZ3 ) 114.869 109.469 5.400 0.444 50.000 ( 73 HG | 73 CG | 73 CD1 ) 114.425 108.128 6.297 0.604 50.000 ( 80 HN | 80 N | 80 CA ) 113.671 119.237 -5.566 0.472 50.000 ( 79 C | 80 N | 80 HN ) 124.972 119.249 5.724 0.499 50.000 ( 98 HA | 98 CA | 98 C ) 115.266 108.991 6.274 0.600 50.000 ( 99 CE | 99 NZ | 99 HZ2 ) 115.293 109.469 5.824 0.517 50.000 ( 100 N | 100 CA | 100 HA ) 99.695 108.051 -8.356 1.064 50.000 ( 100 HA | 100 CA | 100 C ) 115.549 108.991 6.558 0.655 50.000 ( 105 CA | 105 CB | 105 HB2 ) 101.662 109.283 -7.622 0.885 50.000 ( 121 HN | 121 N | 121 CA ) 112.008 119.237 -7.229 0.796 50.000 ( 121 CA | 121 CB | 121 HB1 ) 114.543 109.283 5.260 0.421 50.000 ( 121 CA | 121 CB | 121 HB2 ) 100.381 109.283 -8.902 1.207 50.000 ( 120 C | 121 N | 121 HN ) 125.068 119.249 5.819 0.516 50.000 ( 123 HN | 123 N | 123 CA ) 112.809 119.237 -6.428 0.629 50.000 ( 122 C | 123 N | 123 HN ) 126.114 119.249 6.865 0.718 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 27 RMS deviation= 1.074 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07426 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 27.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -173.954 180.000 -6.046 1.114 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 174.826 180.000 5.174 0.815 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 173.890 180.000 6.110 1.137 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -173.848 180.000 -6.152 1.153 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) 174.111 180.000 5.889 1.056 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -172.704 180.000 -7.296 1.622 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.113 180.000 5.887 1.056 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.698 180.000 -5.302 0.856 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.634 180.000 -5.366 0.877 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) 172.594 180.000 7.406 1.671 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 174.242 180.000 5.758 1.010 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 169.584 180.000 10.416 3.305 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.204 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.20377 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($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: 1960 atoms have been selected out of 5959 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5959 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11048 exclusions, 5050 interactions(1-4) and 5998 GB exclusions NBONDS: found 202871 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4440.027 grad(E)=2.515 E(BOND)=63.648 E(ANGL)=188.626 | | E(DIHE)=569.817 E(IMPR)=59.633 E(VDW )=-572.161 E(ELEC)=-4817.008 | | E(HARM)=0.000 E(CDIH)=7.949 E(NCS )=0.000 E(NOE )=59.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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: 1960 atoms have been selected out of 5959 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_2.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= 5959 current= 0 HEAP: maximum use= 2716950 current use= 822672 X-PLOR: total CPU time= 1090.3100 s X-PLOR: entry time at 09:25:39 11-Sep-04 X-PLOR: exit time at 09:43:50 11-Sep-04