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 01:14:56 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_20.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_20.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_20.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_20.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c79a/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 01:15:11 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/c79/analyzed_input/analyzed_20.p" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 3299 COOR>REMARK E-NOE_restraints: 37.4737 COOR>REMARK E-CDIH_restraints: 5.30541 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.269585E-02 COOR>REMARK RMS-CDIH_restraints: 0.68609 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 1 21 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 9-Sep-04 22:26:25 created by user: COOR>ATOM 1 HA MET 1 2.208 -1.022 -1.565 1.00 0.00 COOR>ATOM 2 CB MET 1 1.287 0.762 -2.314 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 64.430000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.987000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.930000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -51.835000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 24.604000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -14.104000 X-PLOR>evaluate ($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= 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) 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= 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) 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= 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) 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= 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) 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= 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) 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= 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) 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= 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) 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= 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) 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= 1999(MAXA= 36000) NBOND= 2011(MAXB= 36000) NTHETA= 3621(MAXT= 36000) NGRP= 141(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= 2647(MAXA= 36000) NBOND= 2443(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 357(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= 2029(MAXA= 36000) NBOND= 2031(MAXB= 36000) NTHETA= 3631(MAXT= 36000) NGRP= 151(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= 2677(MAXA= 36000) NBOND= 2463(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 367(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= 2029(MAXA= 36000) NBOND= 2031(MAXB= 36000) NTHETA= 3631(MAXT= 36000) NGRP= 151(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= 2677(MAXA= 36000) NBOND= 2463(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 367(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= 2029(MAXA= 36000) NBOND= 2031(MAXB= 36000) NTHETA= 3631(MAXT= 36000) NGRP= 151(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= 2677(MAXA= 36000) NBOND= 2463(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 367(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= 2092(MAXA= 36000) NBOND= 2073(MAXB= 36000) NTHETA= 3652(MAXT= 36000) NGRP= 172(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= 2740(MAXA= 36000) NBOND= 2505(MAXB= 36000) NTHETA= 3868(MAXT= 36000) NGRP= 388(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= 2251(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 225(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= 2899(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 441(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= 2251(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 225(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= 2899(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 441(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= 2251(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 225(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= 2899(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 441(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= 2251(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 225(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= 2899(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 441(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= 2251(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 225(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= 2899(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 441(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= 2251(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 225(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= 2899(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 441(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= 2251(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 225(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= 2899(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 441(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= 2251(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 225(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= 2899(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 441(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= 2326(MAXA= 36000) NBOND= 2229(MAXB= 36000) NTHETA= 3730(MAXT= 36000) NGRP= 250(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= 2974(MAXA= 36000) NBOND= 2661(MAXB= 36000) NTHETA= 3946(MAXT= 36000) NGRP= 466(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= 2326(MAXA= 36000) NBOND= 2229(MAXB= 36000) NTHETA= 3730(MAXT= 36000) NGRP= 250(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= 2974(MAXA= 36000) NBOND= 2661(MAXB= 36000) NTHETA= 3946(MAXT= 36000) NGRP= 466(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= 2332(MAXA= 36000) NBOND= 2233(MAXB= 36000) NTHETA= 3732(MAXT= 36000) NGRP= 252(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= 2980(MAXA= 36000) NBOND= 2665(MAXB= 36000) NTHETA= 3948(MAXT= 36000) NGRP= 468(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= 2461(MAXA= 36000) NBOND= 2319(MAXB= 36000) NTHETA= 3775(MAXT= 36000) NGRP= 295(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= 3109(MAXA= 36000) NBOND= 2751(MAXB= 36000) NTHETA= 3991(MAXT= 36000) NGRP= 511(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= 2503(MAXA= 36000) NBOND= 2347(MAXB= 36000) NTHETA= 3789(MAXT= 36000) NGRP= 309(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= 3151(MAXA= 36000) NBOND= 2779(MAXB= 36000) NTHETA= 4005(MAXT= 36000) NGRP= 525(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= 2503(MAXA= 36000) NBOND= 2347(MAXB= 36000) NTHETA= 3789(MAXT= 36000) NGRP= 309(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= 3151(MAXA= 36000) NBOND= 2779(MAXB= 36000) NTHETA= 4005(MAXT= 36000) NGRP= 525(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= 2605(MAXA= 36000) NBOND= 2415(MAXB= 36000) NTHETA= 3823(MAXT= 36000) NGRP= 343(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= 3253(MAXA= 36000) NBOND= 2847(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 559(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= 2821(MAXA= 36000) NBOND= 2559(MAXB= 36000) NTHETA= 3895(MAXT= 36000) NGRP= 415(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= 3469(MAXA= 36000) NBOND= 2991(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 631(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= 2827(MAXA= 36000) NBOND= 2563(MAXB= 36000) NTHETA= 3897(MAXT= 36000) NGRP= 417(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= 3475(MAXA= 36000) NBOND= 2995(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 633(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= 2827(MAXA= 36000) NBOND= 2563(MAXB= 36000) NTHETA= 3897(MAXT= 36000) NGRP= 417(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= 3475(MAXA= 36000) NBOND= 2995(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 633(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= 2920(MAXA= 36000) NBOND= 2625(MAXB= 36000) NTHETA= 3928(MAXT= 36000) NGRP= 448(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= 3568(MAXA= 36000) NBOND= 3057(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 664(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= 3079(MAXA= 36000) NBOND= 2731(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 501(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= 3727(MAXA= 36000) NBOND= 3163(MAXB= 36000) NTHETA= 4197(MAXT= 36000) NGRP= 717(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= 3079(MAXA= 36000) NBOND= 2731(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 501(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= 3727(MAXA= 36000) NBOND= 3163(MAXB= 36000) NTHETA= 4197(MAXT= 36000) NGRP= 717(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= 3079(MAXA= 36000) NBOND= 2731(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 501(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= 3727(MAXA= 36000) NBOND= 3163(MAXB= 36000) NTHETA= 4197(MAXT= 36000) NGRP= 717(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= 3079(MAXA= 36000) NBOND= 2731(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 501(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= 3727(MAXA= 36000) NBOND= 3163(MAXB= 36000) NTHETA= 4197(MAXT= 36000) NGRP= 717(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= 3079(MAXA= 36000) NBOND= 2731(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 501(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= 3727(MAXA= 36000) NBOND= 3163(MAXB= 36000) NTHETA= 4197(MAXT= 36000) NGRP= 717(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= 3079(MAXA= 36000) NBOND= 2731(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 501(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= 3727(MAXA= 36000) NBOND= 3163(MAXB= 36000) NTHETA= 4197(MAXT= 36000) NGRP= 717(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= 3079(MAXA= 36000) NBOND= 2731(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 501(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= 3727(MAXA= 36000) NBOND= 3163(MAXB= 36000) NTHETA= 4197(MAXT= 36000) NGRP= 717(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= 3154(MAXA= 36000) NBOND= 2781(MAXB= 36000) NTHETA= 4006(MAXT= 36000) NGRP= 526(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= 3802(MAXA= 36000) NBOND= 3213(MAXB= 36000) NTHETA= 4222(MAXT= 36000) NGRP= 742(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= 3325(MAXA= 36000) NBOND= 2895(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 583(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= 3973(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 799(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= 3460(MAXA= 36000) NBOND= 2985(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 628(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= 4108(MAXA= 36000) NBOND= 3417(MAXB= 36000) NTHETA= 4324(MAXT= 36000) NGRP= 844(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= 3460(MAXA= 36000) NBOND= 2985(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 628(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= 4108(MAXA= 36000) NBOND= 3417(MAXB= 36000) NTHETA= 4324(MAXT= 36000) NGRP= 844(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= 3634(MAXA= 36000) NBOND= 3101(MAXB= 36000) NTHETA= 4166(MAXT= 36000) NGRP= 686(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= 4282(MAXA= 36000) NBOND= 3533(MAXB= 36000) NTHETA= 4382(MAXT= 36000) NGRP= 902(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= 3715(MAXA= 36000) NBOND= 3155(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 713(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= 4363(MAXA= 36000) NBOND= 3587(MAXB= 36000) NTHETA= 4409(MAXT= 36000) NGRP= 929(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= 3925(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 4263(MAXT= 36000) NGRP= 783(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3925(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 4263(MAXT= 36000) NGRP= 783(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4060(MAXA= 36000) NBOND= 3385(MAXB= 36000) NTHETA= 4308(MAXT= 36000) NGRP= 828(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= 4708(MAXA= 36000) NBOND= 3817(MAXB= 36000) NTHETA= 4524(MAXT= 36000) NGRP= 1044(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= 4315(MAXA= 36000) NBOND= 3555(MAXB= 36000) NTHETA= 4393(MAXT= 36000) NGRP= 913(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= 4963(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1129(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= 4384(MAXA= 36000) NBOND= 3601(MAXB= 36000) NTHETA= 4416(MAXT= 36000) NGRP= 936(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= 5032(MAXA= 36000) NBOND= 4033(MAXB= 36000) NTHETA= 4632(MAXT= 36000) NGRP= 1152(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= 4384(MAXA= 36000) NBOND= 3601(MAXB= 36000) NTHETA= 4416(MAXT= 36000) NGRP= 936(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= 5032(MAXA= 36000) NBOND= 4033(MAXB= 36000) NTHETA= 4632(MAXT= 36000) NGRP= 1152(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= 4399(MAXA= 36000) NBOND= 3611(MAXB= 36000) NTHETA= 4421(MAXT= 36000) NGRP= 941(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= 5047(MAXA= 36000) NBOND= 4043(MAXB= 36000) NTHETA= 4637(MAXT= 36000) NGRP= 1157(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= 4450(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 4438(MAXT= 36000) NGRP= 958(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= 5098(MAXA= 36000) NBOND= 4077(MAXB= 36000) NTHETA= 4654(MAXT= 36000) NGRP= 1174(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= 4450(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 4438(MAXT= 36000) NGRP= 958(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= 5098(MAXA= 36000) NBOND= 4077(MAXB= 36000) NTHETA= 4654(MAXT= 36000) NGRP= 1174(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= 4450(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 4438(MAXT= 36000) NGRP= 958(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= 5098(MAXA= 36000) NBOND= 4077(MAXB= 36000) NTHETA= 4654(MAXT= 36000) NGRP= 1174(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= 4450(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 4438(MAXT= 36000) NGRP= 958(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= 5098(MAXA= 36000) NBOND= 4077(MAXB= 36000) NTHETA= 4654(MAXT= 36000) NGRP= 1174(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= 4450(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 4438(MAXT= 36000) NGRP= 958(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= 5098(MAXA= 36000) NBOND= 4077(MAXB= 36000) NTHETA= 4654(MAXT= 36000) NGRP= 1174(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= 4450(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 4438(MAXT= 36000) NGRP= 958(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= 5098(MAXA= 36000) NBOND= 4077(MAXB= 36000) NTHETA= 4654(MAXT= 36000) NGRP= 1174(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= 4450(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 4438(MAXT= 36000) NGRP= 958(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= 5098(MAXA= 36000) NBOND= 4077(MAXB= 36000) NTHETA= 4654(MAXT= 36000) NGRP= 1174(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= 4480(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4448(MAXT= 36000) NGRP= 968(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= 5128(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4664(MAXT= 36000) NGRP= 1184(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= 4666(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 4510(MAXT= 36000) NGRP= 1030(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= 5314(MAXA= 36000) NBOND= 4221(MAXB= 36000) NTHETA= 4726(MAXT= 36000) NGRP= 1246(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= 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= 4984(MAXA= 36000) NBOND= 4001(MAXB= 36000) NTHETA= 4616(MAXT= 36000) NGRP= 1136(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= 5632(MAXA= 36000) NBOND= 4433(MAXB= 36000) NTHETA= 4832(MAXT= 36000) NGRP= 1352(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= 5038(MAXA= 36000) NBOND= 4037(MAXB= 36000) NTHETA= 4634(MAXT= 36000) NGRP= 1154(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= 5686(MAXA= 36000) NBOND= 4469(MAXB= 36000) NTHETA= 4850(MAXT= 36000) NGRP= 1370(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5911(MAXA= 36000) NBOND= 4619(MAXB= 36000) NTHETA= 4925(MAXT= 36000) NGRP= 1445(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5911(MAXA= 36000) NBOND= 4619(MAXB= 36000) NTHETA= 4925(MAXT= 36000) NGRP= 1445(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= 5368(MAXA= 36000) NBOND= 4257(MAXB= 36000) NTHETA= 4744(MAXT= 36000) NGRP= 1264(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= 6016(MAXA= 36000) NBOND= 4689(MAXB= 36000) NTHETA= 4960(MAXT= 36000) NGRP= 1480(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= 5572(MAXA= 36000) NBOND= 4393(MAXB= 36000) NTHETA= 4812(MAXT= 36000) NGRP= 1332(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= 6220(MAXA= 36000) NBOND= 4825(MAXB= 36000) NTHETA= 5028(MAXT= 36000) NGRP= 1548(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= 5716(MAXA= 36000) NBOND= 4489(MAXB= 36000) NTHETA= 4860(MAXT= 36000) NGRP= 1380(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= 6364(MAXA= 36000) NBOND= 4921(MAXB= 36000) NTHETA= 5076(MAXT= 36000) NGRP= 1596(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= 5716(MAXA= 36000) NBOND= 4489(MAXB= 36000) NTHETA= 4860(MAXT= 36000) NGRP= 1380(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= 6364(MAXA= 36000) NBOND= 4921(MAXB= 36000) NTHETA= 5076(MAXT= 36000) NGRP= 1596(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= 5716(MAXA= 36000) NBOND= 4489(MAXB= 36000) NTHETA= 4860(MAXT= 36000) NGRP= 1380(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= 6364(MAXA= 36000) NBOND= 4921(MAXB= 36000) NTHETA= 5076(MAXT= 36000) NGRP= 1596(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= 5716(MAXA= 36000) NBOND= 4489(MAXB= 36000) NTHETA= 4860(MAXT= 36000) NGRP= 1380(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= 6364(MAXA= 36000) NBOND= 4921(MAXB= 36000) NTHETA= 5076(MAXT= 36000) NGRP= 1596(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= 5716(MAXA= 36000) NBOND= 4489(MAXB= 36000) NTHETA= 4860(MAXT= 36000) NGRP= 1380(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= 6364(MAXA= 36000) NBOND= 4921(MAXB= 36000) NTHETA= 5076(MAXT= 36000) NGRP= 1596(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= 5716(MAXA= 36000) NBOND= 4489(MAXB= 36000) NTHETA= 4860(MAXT= 36000) NGRP= 1380(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= 6364(MAXA= 36000) NBOND= 4921(MAXB= 36000) NTHETA= 5076(MAXT= 36000) NGRP= 1596(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= 5716(MAXA= 36000) NBOND= 4489(MAXB= 36000) NTHETA= 4860(MAXT= 36000) NGRP= 1380(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= 6364(MAXA= 36000) NBOND= 4921(MAXB= 36000) NTHETA= 5076(MAXT= 36000) NGRP= 1596(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= 5716(MAXA= 36000) NBOND= 4489(MAXB= 36000) NTHETA= 4860(MAXT= 36000) NGRP= 1380(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= 6364(MAXA= 36000) NBOND= 4921(MAXB= 36000) NTHETA= 5076(MAXT= 36000) NGRP= 1596(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= 5716(MAXA= 36000) NBOND= 4489(MAXB= 36000) NTHETA= 4860(MAXT= 36000) NGRP= 1380(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= 6364(MAXA= 36000) NBOND= 4921(MAXB= 36000) NTHETA= 5076(MAXT= 36000) NGRP= 1596(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= 5716(MAXA= 36000) NBOND= 4489(MAXB= 36000) NTHETA= 4860(MAXT= 36000) NGRP= 1380(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= 6364(MAXA= 36000) NBOND= 4921(MAXB= 36000) NTHETA= 5076(MAXT= 36000) NGRP= 1596(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= 5716(MAXA= 36000) NBOND= 4489(MAXB= 36000) NTHETA= 4860(MAXT= 36000) NGRP= 1380(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= 6364(MAXA= 36000) NBOND= 4921(MAXB= 36000) NTHETA= 5076(MAXT= 36000) NGRP= 1596(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= 5746(MAXA= 36000) NBOND= 4509(MAXB= 36000) NTHETA= 4870(MAXT= 36000) NGRP= 1390(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= 6394(MAXA= 36000) NBOND= 4941(MAXB= 36000) NTHETA= 5086(MAXT= 36000) NGRP= 1606(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= 5758(MAXA= 36000) NBOND= 4517(MAXB= 36000) NTHETA= 4874(MAXT= 36000) NGRP= 1394(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= 6406(MAXA= 36000) NBOND= 4949(MAXB= 36000) NTHETA= 5090(MAXT= 36000) NGRP= 1610(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= 5758(MAXA= 36000) NBOND= 4517(MAXB= 36000) NTHETA= 4874(MAXT= 36000) NGRP= 1394(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= 6406(MAXA= 36000) NBOND= 4949(MAXB= 36000) NTHETA= 5090(MAXT= 36000) NGRP= 1610(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= 5767(MAXA= 36000) NBOND= 4523(MAXB= 36000) NTHETA= 4877(MAXT= 36000) NGRP= 1397(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= 6415(MAXA= 36000) NBOND= 4955(MAXB= 36000) NTHETA= 5093(MAXT= 36000) NGRP= 1613(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= 5905(MAXA= 36000) NBOND= 4615(MAXB= 36000) NTHETA= 4923(MAXT= 36000) NGRP= 1443(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= 6553(MAXA= 36000) NBOND= 5047(MAXB= 36000) NTHETA= 5139(MAXT= 36000) NGRP= 1659(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= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(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= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(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= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(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= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(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= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(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= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(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= 6022(MAXA= 36000) NBOND= 4693(MAXB= 36000) NTHETA= 4962(MAXT= 36000) NGRP= 1482(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= 6670(MAXA= 36000) NBOND= 5125(MAXB= 36000) NTHETA= 5178(MAXT= 36000) NGRP= 1698(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= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(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= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(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= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(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= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(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= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(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= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(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= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(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= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(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= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(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= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(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= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(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= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(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= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(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= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(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= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(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= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(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= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(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= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(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= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(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= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(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 6034 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/c79a/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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 81 and name HB# ) (resid 81 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 21 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.760 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB# ) 0.000 0.000 5.840 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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/c79a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4074 atoms have been selected out of 6034 SELRPN: 4074 atoms have been selected out of 6034 SELRPN: 4074 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 6034 SELRPN: 1960 atoms have been selected out of 6034 SELRPN: 1960 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12222 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15122 exclusions, 5050 interactions(1-4) and 10072 GB exclusions NBONDS: found 579169 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11694.721 grad(E)=14.422 E(BOND)=174.777 E(ANGL)=80.522 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1068.245 E(ELEC)=-14018.929 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11784.876 grad(E)=13.354 E(BOND)=178.648 E(ANGL)=86.320 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1059.497 E(ELEC)=-14110.005 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11949.867 grad(E)=12.685 E(BOND)=278.132 E(ANGL)=231.083 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1025.240 E(ELEC)=-14484.986 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12135.517 grad(E)=11.730 E(BOND)=414.905 E(ANGL)=145.866 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=999.885 E(ELEC)=-14696.837 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12220.081 grad(E)=12.017 E(BOND)=681.461 E(ANGL)=91.031 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=971.006 E(ELEC)=-14964.242 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12486.072 grad(E)=11.676 E(BOND)=728.977 E(ANGL)=93.580 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=972.573 E(ELEC)=-15281.867 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12654.911 grad(E)=13.227 E(BOND)=1076.332 E(ANGL)=117.471 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=992.183 E(ELEC)=-15841.560 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-13078.618 grad(E)=15.520 E(BOND)=910.835 E(ANGL)=190.708 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1046.425 E(ELEC)=-16227.250 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13079.055 grad(E)=15.282 E(BOND)=911.079 E(ANGL)=181.052 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1043.651 E(ELEC)=-16215.502 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13531.087 grad(E)=13.663 E(BOND)=874.130 E(ANGL)=172.305 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1102.640 E(ELEC)=-16680.825 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13532.157 grad(E)=13.445 E(BOND)=868.861 E(ANGL)=160.089 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1098.315 E(ELEC)=-16660.086 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13707.158 grad(E)=12.346 E(BOND)=590.830 E(ANGL)=134.772 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1090.145 E(ELEC)=-16523.567 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13715.702 grad(E)=11.734 E(BOND)=626.251 E(ANGL)=114.221 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1091.171 E(ELEC)=-16548.008 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13795.924 grad(E)=11.291 E(BOND)=527.204 E(ANGL)=95.144 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1089.328 E(ELEC)=-16508.265 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13816.404 grad(E)=11.619 E(BOND)=469.396 E(ANGL)=100.804 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1088.366 E(ELEC)=-16475.634 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13885.240 grad(E)=11.918 E(BOND)=395.823 E(ANGL)=192.690 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1076.841 E(ELEC)=-16551.257 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13888.332 grad(E)=11.591 E(BOND)=405.753 E(ANGL)=164.983 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1078.553 E(ELEC)=-16538.285 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13999.730 grad(E)=11.443 E(BOND)=354.067 E(ANGL)=159.710 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1073.759 E(ELEC)=-16587.931 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-14107.894 grad(E)=12.391 E(BOND)=357.904 E(ANGL)=160.959 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1075.463 E(ELEC)=-16702.885 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-14370.007 grad(E)=12.586 E(BOND)=495.895 E(ANGL)=128.318 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1057.506 E(ELEC)=-17052.389 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-14380.045 grad(E)=13.152 E(BOND)=552.998 E(ANGL)=144.540 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1058.169 E(ELEC)=-17136.415 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579261 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-14441.358 grad(E)=13.435 E(BOND)=1000.664 E(ANGL)=171.951 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1038.415 E(ELEC)=-17653.051 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-14535.576 grad(E)=11.395 E(BOND)=750.718 E(ANGL)=99.488 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1042.600 E(ELEC)=-17429.045 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14585.985 grad(E)=11.195 E(BOND)=681.010 E(ANGL)=96.923 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1040.056 E(ELEC)=-17404.639 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-14621.500 grad(E)=11.575 E(BOND)=598.847 E(ANGL)=104.079 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1036.296 E(ELEC)=-17361.385 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14685.086 grad(E)=12.120 E(BOND)=537.182 E(ANGL)=153.164 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1052.871 E(ELEC)=-17428.967 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-14690.527 grad(E)=11.628 E(BOND)=546.471 E(ANGL)=127.860 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1048.751 E(ELEC)=-17414.273 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14776.687 grad(E)=11.741 E(BOND)=518.363 E(ANGL)=149.968 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1080.373 E(ELEC)=-17526.055 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14787.445 grad(E)=12.193 E(BOND)=523.498 E(ANGL)=173.526 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1101.214 E(ELEC)=-17586.347 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-14870.083 grad(E)=11.497 E(BOND)=486.126 E(ANGL)=112.762 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1126.399 E(ELEC)=-17596.034 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14871.012 grad(E)=11.368 E(BOND)=488.061 E(ANGL)=111.587 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1123.776 E(ELEC)=-17595.100 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14926.251 grad(E)=11.196 E(BOND)=495.311 E(ANGL)=104.542 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1132.871 E(ELEC)=-17659.639 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-15004.812 grad(E)=12.067 E(BOND)=583.272 E(ANGL)=133.423 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1174.307 E(ELEC)=-17896.477 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-15063.933 grad(E)=12.656 E(BOND)=804.982 E(ANGL)=156.807 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1225.476 E(ELEC)=-18251.862 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-15095.649 grad(E)=11.604 E(BOND)=699.918 E(ANGL)=121.394 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1203.195 E(ELEC)=-18120.820 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-15179.220 grad(E)=11.358 E(BOND)=612.326 E(ANGL)=105.064 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1213.126 E(ELEC)=-18110.400 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-15194.814 grad(E)=11.895 E(BOND)=572.345 E(ANGL)=115.217 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1220.516 E(ELEC)=-18103.555 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-15303.523 grad(E)=11.337 E(BOND)=536.238 E(ANGL)=118.208 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1250.942 E(ELEC)=-18209.574 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-15303.523 grad(E)=11.334 E(BOND)=536.218 E(ANGL)=118.088 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1250.873 E(ELEC)=-18209.366 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580052 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-15362.870 grad(E)=11.196 E(BOND)=511.360 E(ANGL)=130.389 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1256.846 E(ELEC)=-18262.129 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- 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 6034 X-PLOR> vector do (refx=x) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 6034 SELRPN: 0 atoms have been selected out of 6034 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18102 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15122 exclusions, 5050 interactions(1-4) and 10072 GB exclusions NBONDS: found 580052 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 =-15362.870 grad(E)=11.196 E(BOND)=511.360 E(ANGL)=130.389 | | E(DIHE)=916.685 E(IMPR)=41.199 E(VDW )=1256.846 E(ELEC)=-18262.129 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15373.939 grad(E)=10.942 E(BOND)=503.354 E(ANGL)=129.383 | | E(DIHE)=916.610 E(IMPR)=40.937 E(VDW )=1255.251 E(ELEC)=-18262.082 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=37.378 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15462.068 grad(E)=8.720 E(BOND)=441.219 E(ANGL)=121.460 | | E(DIHE)=915.936 E(IMPR)=38.660 E(VDW )=1241.127 E(ELEC)=-18261.661 | | E(HARM)=0.049 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=36.543 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-15608.679 grad(E)=5.088 E(BOND)=367.554 E(ANGL)=109.739 | | E(DIHE)=913.390 E(IMPR)=31.467 E(VDW )=1191.454 E(ELEC)=-18260.072 | | E(HARM)=0.950 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=33.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15694.088 grad(E)=3.848 E(BOND)=357.284 E(ANGL)=105.819 | | E(DIHE)=911.702 E(IMPR)=24.703 E(VDW )=1153.465 E(ELEC)=-18281.646 | | E(HARM)=1.432 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=30.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-15771.667 grad(E)=5.572 E(BOND)=410.133 E(ANGL)=110.156 | | E(DIHE)=908.051 E(IMPR)=16.928 E(VDW )=1079.761 E(ELEC)=-18328.185 | | E(HARM)=3.696 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=23.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-15937.506 grad(E)=5.116 E(BOND)=438.875 E(ANGL)=143.289 | | E(DIHE)=902.315 E(IMPR)=19.434 E(VDW )=976.814 E(ELEC)=-18451.335 | | E(HARM)=10.718 E(CDIH)=8.335 E(NCS )=0.000 E(NOE )=14.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15937.595 grad(E)=5.248 E(BOND)=442.112 E(ANGL)=144.759 | | E(DIHE)=902.181 E(IMPR)=19.561 E(VDW )=974.673 E(ELEC)=-18454.253 | | E(HARM)=10.953 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=13.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-16049.373 grad(E)=5.744 E(BOND)=451.024 E(ANGL)=178.265 | | E(DIHE)=895.018 E(IMPR)=24.939 E(VDW )=891.725 E(ELEC)=-18533.628 | | E(HARM)=23.087 E(CDIH)=11.426 E(NCS )=0.000 E(NOE )=8.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16052.196 grad(E)=5.033 E(BOND)=437.410 E(ANGL)=170.957 | | E(DIHE)=895.966 E(IMPR)=23.937 E(VDW )=901.718 E(ELEC)=-18522.975 | | E(HARM)=21.084 E(CDIH)=10.421 E(NCS )=0.000 E(NOE )=9.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-16160.858 grad(E)=4.494 E(BOND)=398.888 E(ANGL)=184.016 | | E(DIHE)=891.936 E(IMPR)=29.338 E(VDW )=858.877 E(ELEC)=-18570.420 | | E(HARM)=31.343 E(CDIH)=7.358 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16164.175 grad(E)=5.060 E(BOND)=404.808 E(ANGL)=189.592 | | E(DIHE)=891.138 E(IMPR)=30.692 E(VDW )=850.851 E(ELEC)=-18580.196 | | E(HARM)=33.902 E(CDIH)=7.426 E(NCS )=0.000 E(NOE )=7.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-16228.604 grad(E)=6.198 E(BOND)=414.394 E(ANGL)=209.883 | | E(DIHE)=888.274 E(IMPR)=37.008 E(VDW )=810.641 E(ELEC)=-18649.496 | | E(HARM)=47.933 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=7.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-16242.790 grad(E)=4.080 E(BOND)=383.250 E(ANGL)=200.669 | | E(DIHE)=889.088 E(IMPR)=34.953 E(VDW )=821.951 E(ELEC)=-18628.907 | | E(HARM)=43.339 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=7.243 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16318.009 grad(E)=2.892 E(BOND)=368.009 E(ANGL)=205.894 | | E(DIHE)=887.605 E(IMPR)=38.929 E(VDW )=796.574 E(ELEC)=-18679.814 | | E(HARM)=53.799 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=7.101 | | 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 580080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0003 ----------------------- | Etotal =-16339.205 grad(E)=4.046 E(BOND)=384.994 E(ANGL)=218.550 | | E(DIHE)=886.430 E(IMPR)=43.050 E(VDW )=776.366 E(ELEC)=-18725.046 | | E(HARM)=64.677 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=7.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-16418.961 grad(E)=4.309 E(BOND)=388.309 E(ANGL)=223.203 | | E(DIHE)=884.014 E(IMPR)=51.665 E(VDW )=742.399 E(ELEC)=-18810.768 | | E(HARM)=90.834 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=7.452 | | 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= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-16420.824 grad(E)=3.715 E(BOND)=379.129 E(ANGL)=220.480 | | E(DIHE)=884.305 E(IMPR)=50.427 E(VDW )=746.311 E(ELEC)=-18799.571 | | E(HARM)=86.998 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=7.377 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-16493.801 grad(E)=3.531 E(BOND)=383.605 E(ANGL)=225.372 | | E(DIHE)=882.368 E(IMPR)=54.035 E(VDW )=727.203 E(ELEC)=-18887.972 | | E(HARM)=109.531 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=7.752 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16494.003 grad(E)=3.722 E(BOND)=386.595 E(ANGL)=226.318 | | E(DIHE)=882.267 E(IMPR)=54.267 E(VDW )=726.303 E(ELEC)=-18892.858 | | E(HARM)=110.904 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=7.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-16564.961 grad(E)=3.313 E(BOND)=401.709 E(ANGL)=215.057 | | E(DIHE)=881.281 E(IMPR)=54.171 E(VDW )=717.962 E(ELEC)=-18979.240 | | E(HARM)=130.415 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=8.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16565.018 grad(E)=3.219 E(BOND)=399.847 E(ANGL)=215.005 | | E(DIHE)=881.307 E(IMPR)=54.154 E(VDW )=718.134 E(ELEC)=-18976.849 | | E(HARM)=129.822 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=8.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-16619.957 grad(E)=3.093 E(BOND)=402.976 E(ANGL)=200.723 | | E(DIHE)=880.376 E(IMPR)=52.626 E(VDW )=717.073 E(ELEC)=-19032.441 | | E(HARM)=143.884 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=9.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16620.042 grad(E)=3.217 E(BOND)=404.706 E(ANGL)=200.525 | | E(DIHE)=880.341 E(IMPR)=52.583 E(VDW )=717.080 E(ELEC)=-19034.721 | | E(HARM)=144.514 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=9.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-16682.441 grad(E)=3.100 E(BOND)=403.236 E(ANGL)=193.949 | | E(DIHE)=880.009 E(IMPR)=51.095 E(VDW )=722.924 E(ELEC)=-19110.522 | | E(HARM)=161.155 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=11.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16683.512 grad(E)=3.533 E(BOND)=408.769 E(ANGL)=194.619 | | E(DIHE)=879.973 E(IMPR)=50.987 E(VDW )=724.031 E(ELEC)=-19121.878 | | E(HARM)=163.909 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=11.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-16740.826 grad(E)=3.441 E(BOND)=401.110 E(ANGL)=190.995 | | E(DIHE)=879.883 E(IMPR)=49.604 E(VDW )=736.850 E(ELEC)=-19199.628 | | E(HARM)=182.930 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=13.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-16741.401 grad(E)=3.119 E(BOND)=397.755 E(ANGL)=190.193 | | E(DIHE)=879.880 E(IMPR)=49.634 E(VDW )=735.540 E(ELEC)=-19192.598 | | E(HARM)=181.043 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=13.719 | | 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-16792.238 grad(E)=2.663 E(BOND)=384.538 E(ANGL)=185.169 | | E(DIHE)=879.134 E(IMPR)=47.733 E(VDW )=745.088 E(ELEC)=-19243.556 | | E(HARM)=192.800 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=14.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16793.180 grad(E)=3.028 E(BOND)=387.588 E(ANGL)=185.619 | | E(DIHE)=879.025 E(IMPR)=47.514 E(VDW )=746.754 E(ELEC)=-19251.504 | | E(HARM)=194.822 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=14.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-16834.839 grad(E)=3.241 E(BOND)=392.422 E(ANGL)=188.199 | | E(DIHE)=877.879 E(IMPR)=47.406 E(VDW )=761.965 E(ELEC)=-19327.887 | | E(HARM)=208.111 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=14.884 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16835.854 grad(E)=2.783 E(BOND)=386.872 E(ANGL)=186.717 | | E(DIHE)=878.028 E(IMPR)=47.363 E(VDW )=759.795 E(ELEC)=-19317.688 | | E(HARM)=206.179 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=14.856 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16877.928 grad(E)=2.497 E(BOND)=385.194 E(ANGL)=183.808 | | E(DIHE)=876.520 E(IMPR)=47.823 E(VDW )=771.881 E(ELEC)=-19377.804 | | E(HARM)=217.737 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=14.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16879.123 grad(E)=2.940 E(BOND)=390.276 E(ANGL)=184.456 | | E(DIHE)=876.227 E(IMPR)=47.976 E(VDW )=774.443 E(ELEC)=-19389.815 | | E(HARM)=220.232 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=14.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-16929.871 grad(E)=2.557 E(BOND)=393.492 E(ANGL)=184.945 | | E(DIHE)=873.556 E(IMPR)=49.979 E(VDW )=782.658 E(ELEC)=-19468.633 | | E(HARM)=237.808 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=13.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16931.391 grad(E)=3.026 E(BOND)=400.074 E(ANGL)=187.214 | | E(DIHE)=873.031 E(IMPR)=50.502 E(VDW )=784.603 E(ELEC)=-19484.938 | | E(HARM)=241.750 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=13.640 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-16972.727 grad(E)=3.300 E(BOND)=419.120 E(ANGL)=205.658 | | E(DIHE)=870.126 E(IMPR)=53.070 E(VDW )=794.404 E(ELEC)=-19594.736 | | E(HARM)=262.829 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=13.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-16974.658 grad(E)=2.676 E(BOND)=409.264 E(ANGL)=200.772 | | E(DIHE)=870.615 E(IMPR)=52.521 E(VDW )=792.474 E(ELEC)=-19575.551 | | E(HARM)=258.877 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=13.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-17011.956 grad(E)=2.373 E(BOND)=409.522 E(ANGL)=204.595 | | E(DIHE)=869.106 E(IMPR)=53.363 E(VDW )=799.955 E(ELEC)=-19635.421 | | E(HARM)=271.551 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=13.267 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17012.360 grad(E)=2.630 E(BOND)=412.493 E(ANGL)=205.639 | | E(DIHE)=868.936 E(IMPR)=53.495 E(VDW )=800.908 E(ELEC)=-19642.359 | | E(HARM)=273.125 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=13.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18102 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17285.485 grad(E)=2.691 E(BOND)=412.493 E(ANGL)=205.639 | | E(DIHE)=868.936 E(IMPR)=53.495 E(VDW )=800.908 E(ELEC)=-19642.359 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=13.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-17294.282 grad(E)=2.100 E(BOND)=405.516 E(ANGL)=203.987 | | E(DIHE)=868.753 E(IMPR)=53.571 E(VDW )=800.624 E(ELEC)=-19641.997 | | E(HARM)=0.005 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=13.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-17306.263 grad(E)=2.012 E(BOND)=397.360 E(ANGL)=200.135 | | E(DIHE)=868.179 E(IMPR)=53.824 E(VDW )=799.783 E(ELEC)=-19640.858 | | E(HARM)=0.094 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=13.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17324.222 grad(E)=1.510 E(BOND)=388.311 E(ANGL)=193.755 | | E(DIHE)=867.929 E(IMPR)=53.662 E(VDW )=799.499 E(ELEC)=-19642.268 | | E(HARM)=0.233 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=13.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-17331.847 grad(E)=2.276 E(BOND)=387.528 E(ANGL)=188.847 | | E(DIHE)=867.642 E(IMPR)=53.574 E(VDW )=799.325 E(ELEC)=-19643.967 | | E(HARM)=0.570 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=12.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-17361.954 grad(E)=1.941 E(BOND)=377.799 E(ANGL)=184.894 | | E(DIHE)=867.079 E(IMPR)=54.045 E(VDW )=796.649 E(ELEC)=-19659.533 | | E(HARM)=1.732 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=12.981 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17362.925 grad(E)=2.309 E(BOND)=379.071 E(ANGL)=185.658 | | E(DIHE)=866.968 E(IMPR)=54.214 E(VDW )=796.188 E(ELEC)=-19662.878 | | E(HARM)=2.094 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=13.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-17390.346 grad(E)=2.462 E(BOND)=383.131 E(ANGL)=194.068 | | E(DIHE)=865.386 E(IMPR)=55.405 E(VDW )=788.868 E(ELEC)=-19697.477 | | E(HARM)=4.993 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=12.956 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-17390.728 grad(E)=2.192 E(BOND)=380.504 E(ANGL)=192.396 | | E(DIHE)=865.549 E(IMPR)=55.239 E(VDW )=789.554 E(ELEC)=-19693.841 | | E(HARM)=4.611 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=12.948 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-17414.708 grad(E)=2.219 E(BOND)=393.160 E(ANGL)=199.816 | | E(DIHE)=864.426 E(IMPR)=57.272 E(VDW )=787.339 E(ELEC)=-19739.250 | | E(HARM)=7.913 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=12.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-17414.748 grad(E)=2.131 E(BOND)=391.923 E(ANGL)=199.356 | | E(DIHE)=864.469 E(IMPR)=57.184 E(VDW )=787.405 E(ELEC)=-19737.458 | | E(HARM)=7.759 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=12.643 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-17442.061 grad(E)=1.942 E(BOND)=402.244 E(ANGL)=206.219 | | E(DIHE)=863.154 E(IMPR)=59.507 E(VDW )=789.176 E(ELEC)=-19787.784 | | E(HARM)=11.639 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=12.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-17443.264 grad(E)=2.370 E(BOND)=409.067 E(ANGL)=208.996 | | E(DIHE)=862.820 E(IMPR)=60.157 E(VDW )=789.791 E(ELEC)=-19800.781 | | E(HARM)=12.826 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=12.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-17473.169 grad(E)=2.321 E(BOND)=418.101 E(ANGL)=218.509 | | E(DIHE)=860.296 E(IMPR)=63.277 E(VDW )=793.614 E(ELEC)=-19860.630 | | E(HARM)=19.636 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=11.449 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-17473.241 grad(E)=2.437 E(BOND)=419.602 E(ANGL)=219.295 | | E(DIHE)=860.167 E(IMPR)=63.452 E(VDW )=793.857 E(ELEC)=-19863.740 | | E(HARM)=20.045 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=11.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17505.906 grad(E)=2.347 E(BOND)=419.133 E(ANGL)=232.380 | | E(DIHE)=857.859 E(IMPR)=66.410 E(VDW )=802.019 E(ELEC)=-19926.560 | | E(HARM)=29.164 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=10.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-17506.140 grad(E)=2.551 E(BOND)=420.975 E(ANGL)=234.150 | | E(DIHE)=857.650 E(IMPR)=66.706 E(VDW )=802.854 E(ELEC)=-19932.391 | | E(HARM)=30.125 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=10.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-17541.762 grad(E)=2.484 E(BOND)=412.622 E(ANGL)=247.509 | | E(DIHE)=855.669 E(IMPR)=69.099 E(VDW )=813.610 E(ELEC)=-19997.199 | | E(HARM)=42.283 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=10.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-17542.025 grad(E)=2.702 E(BOND)=414.068 E(ANGL)=249.250 | | E(DIHE)=855.487 E(IMPR)=69.341 E(VDW )=814.709 E(ELEC)=-20003.323 | | E(HARM)=43.565 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=10.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-17580.045 grad(E)=2.496 E(BOND)=404.099 E(ANGL)=259.520 | | E(DIHE)=853.164 E(IMPR)=70.933 E(VDW )=826.159 E(ELEC)=-20067.832 | | E(HARM)=59.638 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=10.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-17580.186 grad(E)=2.649 E(BOND)=405.116 E(ANGL)=260.556 | | E(DIHE)=853.018 E(IMPR)=71.050 E(VDW )=826.966 E(ELEC)=-20072.045 | | E(HARM)=60.794 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=10.852 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17622.882 grad(E)=2.610 E(BOND)=399.570 E(ANGL)=264.453 | | E(DIHE)=851.202 E(IMPR)=70.788 E(VDW )=842.422 E(ELEC)=-20144.000 | | E(HARM)=79.535 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=10.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-17624.117 grad(E)=3.087 E(BOND)=403.869 E(ANGL)=266.434 | | E(DIHE)=850.842 E(IMPR)=70.782 E(VDW )=845.732 E(ELEC)=-20158.711 | | E(HARM)=83.748 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=10.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-17671.679 grad(E)=2.845 E(BOND)=406.799 E(ANGL)=263.658 | | E(DIHE)=849.052 E(IMPR)=69.792 E(VDW )=867.761 E(ELEC)=-20253.607 | | E(HARM)=110.494 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=11.305 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-17671.952 grad(E)=3.065 E(BOND)=409.683 E(ANGL)=264.015 | | E(DIHE)=848.910 E(IMPR)=69.737 E(VDW )=869.662 E(ELEC)=-20261.467 | | E(HARM)=112.909 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=11.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17723.336 grad(E)=2.700 E(BOND)=415.181 E(ANGL)=256.957 | | E(DIHE)=846.418 E(IMPR)=68.007 E(VDW )=893.775 E(ELEC)=-20363.264 | | E(HARM)=145.908 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=11.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-17723.823 grad(E)=2.964 E(BOND)=419.268 E(ANGL)=257.119 | | E(DIHE)=846.158 E(IMPR)=67.868 E(VDW )=896.533 E(ELEC)=-20374.338 | | E(HARM)=149.802 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=11.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17758.591 grad(E)=3.523 E(BOND)=442.491 E(ANGL)=251.451 | | E(DIHE)=843.750 E(IMPR)=66.371 E(VDW )=919.670 E(ELEC)=-20485.417 | | E(HARM)=187.507 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=12.450 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-17761.646 grad(E)=2.670 E(BOND)=429.302 E(ANGL)=251.137 | | E(DIHE)=844.266 E(IMPR)=66.611 E(VDW )=914.293 E(ELEC)=-20460.679 | | E(HARM)=178.652 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=12.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17793.915 grad(E)=2.094 E(BOND)=439.221 E(ANGL)=241.946 | | E(DIHE)=843.112 E(IMPR)=66.150 E(VDW )=925.607 E(ELEC)=-20527.897 | | E(HARM)=202.854 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=12.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17794.012 grad(E)=2.206 E(BOND)=441.069 E(ANGL)=241.704 | | E(DIHE)=843.047 E(IMPR)=66.138 E(VDW )=926.299 E(ELEC)=-20531.804 | | E(HARM)=204.326 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=12.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17818.263 grad(E)=2.087 E(BOND)=434.986 E(ANGL)=234.049 | | E(DIHE)=841.801 E(IMPR)=66.552 E(VDW )=934.215 E(ELEC)=-20567.784 | | E(HARM)=221.867 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=13.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-17818.470 grad(E)=2.287 E(BOND)=436.059 E(ANGL)=233.657 | | E(DIHE)=841.676 E(IMPR)=66.610 E(VDW )=935.056 E(ELEC)=-20571.450 | | E(HARM)=223.718 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=13.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17844.821 grad(E)=2.021 E(BOND)=419.692 E(ANGL)=229.630 | | E(DIHE)=840.174 E(IMPR)=68.041 E(VDW )=945.896 E(ELEC)=-20608.477 | | E(HARM)=243.104 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=14.050 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-17844.978 grad(E)=2.180 E(BOND)=419.725 E(ANGL)=229.727 | | E(DIHE)=840.049 E(IMPR)=68.182 E(VDW )=946.850 E(ELEC)=-20611.607 | | E(HARM)=244.806 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=14.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-17864.907 grad(E)=2.156 E(BOND)=407.700 E(ANGL)=229.791 | | E(DIHE)=838.976 E(IMPR)=70.118 E(VDW )=957.530 E(ELEC)=-20650.659 | | E(HARM)=263.699 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=14.925 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-17865.485 grad(E)=1.832 E(BOND)=406.876 E(ANGL)=229.200 | | E(DIHE)=839.125 E(IMPR)=69.811 E(VDW )=955.930 E(ELEC)=-20645.022 | | E(HARM)=260.886 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=14.795 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17881.971 grad(E)=1.797 E(BOND)=404.510 E(ANGL)=229.070 | | E(DIHE)=838.281 E(IMPR)=70.916 E(VDW )=959.257 E(ELEC)=-20672.402 | | E(HARM)=271.374 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=14.752 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17882.363 grad(E)=2.075 E(BOND)=405.954 E(ANGL)=229.439 | | E(DIHE)=838.134 E(IMPR)=71.134 E(VDW )=959.894 E(ELEC)=-20677.295 | | E(HARM)=273.305 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=14.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-17904.404 grad(E)=1.642 E(BOND)=412.317 E(ANGL)=232.957 | | E(DIHE)=836.732 E(IMPR)=72.690 E(VDW )=961.454 E(ELEC)=-20721.788 | | E(HARM)=284.954 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=14.298 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 6034 atoms have been selected out of 6034 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95485 -28.06627 5.21179 velocity [A/ps] : 0.00655 -0.01643 0.01695 ang. mom. [amu A/ps] : -69280.89046-120451.57979 -14383.31915 kin. ener. [Kcal/mol] : 0.21627 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95485 -28.06627 5.21179 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)=-16396.976 E(kin)=1792.382 temperature=99.654 | | Etotal =-18189.358 grad(E)=1.697 E(BOND)=412.317 E(ANGL)=232.957 | | E(DIHE)=836.732 E(IMPR)=72.690 E(VDW )=961.454 E(ELEC)=-20721.788 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=14.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14724.848 E(kin)=1605.469 temperature=89.262 | | Etotal =-16330.317 grad(E)=16.218 E(BOND)=994.253 E(ANGL)=629.808 | | E(DIHE)=830.493 E(IMPR)=96.064 E(VDW )=924.866 E(ELEC)=-20398.998 | | E(HARM)=565.654 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=22.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15357.912 E(kin)=1529.569 temperature=85.042 | | Etotal =-16887.481 grad(E)=13.488 E(BOND)=774.707 E(ANGL)=511.698 | | E(DIHE)=833.641 E(IMPR)=84.422 E(VDW )=998.626 E(ELEC)=-20551.609 | | E(HARM)=437.441 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=18.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=529.988 E(kin)=184.340 temperature=10.249 | | Etotal =435.184 grad(E)=2.365 E(BOND)=101.751 E(ANGL)=89.734 | | E(DIHE)=1.696 E(IMPR)=5.896 E(VDW )=42.322 E(ELEC)=131.387 | | E(HARM)=198.957 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=3.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14991.013 E(kin)=1806.503 temperature=100.439 | | Etotal =-16797.516 grad(E)=15.509 E(BOND)=778.033 E(ANGL)=624.756 | | E(DIHE)=836.190 E(IMPR)=92.613 E(VDW )=1052.954 E(ELEC)=-20736.292 | | E(HARM)=531.060 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=18.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14822.504 E(kin)=1850.306 temperature=102.874 | | Etotal =-16672.810 grad(E)=14.703 E(BOND)=822.364 E(ANGL)=579.362 | | E(DIHE)=833.713 E(IMPR)=95.972 E(VDW )=987.033 E(ELEC)=-20599.159 | | E(HARM)=586.620 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=17.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.162 E(kin)=129.732 temperature=7.213 | | Etotal =158.857 grad(E)=1.615 E(BOND)=90.574 E(ANGL)=68.586 | | E(DIHE)=2.292 E(IMPR)=1.613 E(VDW )=43.931 E(ELEC)=120.678 | | E(HARM)=35.806 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=2.362 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15090.208 E(kin)=1689.937 temperature=93.958 | | Etotal =-16780.145 grad(E)=14.095 E(BOND)=798.535 E(ANGL)=545.530 | | E(DIHE)=833.677 E(IMPR)=90.197 E(VDW )=992.829 E(ELEC)=-20575.384 | | E(HARM)=512.030 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=18.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=464.848 E(kin)=226.106 temperature=12.571 | | Etotal =344.719 grad(E)=2.114 E(BOND)=99.228 E(ANGL)=86.734 | | E(DIHE)=2.017 E(IMPR)=7.213 E(VDW )=43.522 E(ELEC)=128.367 | | E(HARM)=161.235 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=2.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14943.171 E(kin)=1869.567 temperature=103.945 | | Etotal =-16812.738 grad(E)=13.645 E(BOND)=765.363 E(ANGL)=547.068 | | E(DIHE)=847.045 E(IMPR)=89.635 E(VDW )=927.507 E(ELEC)=-20573.980 | | E(HARM)=560.556 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=19.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14968.567 E(kin)=1792.876 temperature=99.681 | | Etotal =-16761.443 grad(E)=14.326 E(BOND)=802.277 E(ANGL)=564.768 | | E(DIHE)=841.644 E(IMPR)=89.989 E(VDW )=997.802 E(ELEC)=-20616.106 | | E(HARM)=533.858 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=19.248 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.237 E(kin)=106.775 temperature=5.937 | | Etotal =103.273 grad(E)=1.334 E(BOND)=78.990 E(ANGL)=46.392 | | E(DIHE)=3.081 E(IMPR)=1.251 E(VDW )=37.151 E(ELEC)=47.802 | | E(HARM)=12.017 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=1.739 | | 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)=-15049.661 E(kin)=1724.250 temperature=95.866 | | Etotal =-16773.911 grad(E)=14.172 E(BOND)=799.783 E(ANGL)=551.943 | | E(DIHE)=836.333 E(IMPR)=90.128 E(VDW )=994.487 E(ELEC)=-20588.958 | | E(HARM)=519.306 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=18.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=384.050 E(kin)=200.593 temperature=11.153 | | Etotal =287.843 grad(E)=1.893 E(BOND)=92.990 E(ANGL)=76.255 | | E(DIHE)=4.470 E(IMPR)=5.935 E(VDW )=41.573 E(ELEC)=110.071 | | E(HARM)=132.231 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=2.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15058.962 E(kin)=1724.467 temperature=95.878 | | Etotal =-16783.429 grad(E)=14.687 E(BOND)=834.593 E(ANGL)=558.840 | | E(DIHE)=848.584 E(IMPR)=84.742 E(VDW )=1015.152 E(ELEC)=-20672.073 | | E(HARM)=525.902 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=16.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15006.228 E(kin)=1816.361 temperature=100.987 | | Etotal =-16822.589 grad(E)=14.285 E(BOND)=785.230 E(ANGL)=554.248 | | E(DIHE)=848.012 E(IMPR)=86.794 E(VDW )=965.328 E(ELEC)=-20625.030 | | E(HARM)=538.145 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=19.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.302 E(kin)=75.381 temperature=4.191 | | Etotal =74.294 grad(E)=0.744 E(BOND)=66.374 E(ANGL)=30.213 | | E(DIHE)=1.153 E(IMPR)=1.007 E(VDW )=32.912 E(ELEC)=47.369 | | E(HARM)=9.192 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=1.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15038.803 E(kin)=1747.278 temperature=97.146 | | Etotal =-16786.081 grad(E)=14.200 E(BOND)=796.145 E(ANGL)=552.519 | | E(DIHE)=839.253 E(IMPR)=89.294 E(VDW )=987.197 E(ELEC)=-20597.976 | | E(HARM)=524.016 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=18.815 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=333.473 E(kin)=182.180 temperature=10.129 | | Etotal =252.912 grad(E)=1.682 E(BOND)=87.329 E(ANGL)=67.752 | | E(DIHE)=6.395 E(IMPR)=5.362 E(VDW )=41.551 E(ELEC)=99.457 | | E(HARM)=114.898 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=2.530 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95812 -28.06758 5.21456 velocity [A/ps] : -0.02152 -0.01162 0.00555 ang. mom. [amu A/ps] : 80208.01358 9789.00393 236292.99237 kin. ener. [Kcal/mol] : 0.22679 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: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95812 -28.06758 5.21456 velocity [A/ps] : 0.01923 -0.00646 -0.00947 ang. mom. [amu A/ps] : -72908.85362-186892.94215-151949.47571 kin. ener. [Kcal/mol] : 0.18065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95812 -28.06758 5.21456 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)=-13699.546 E(kin)=3609.786 temperature=200.699 | | Etotal =-17309.332 grad(E)=14.440 E(BOND)=834.593 E(ANGL)=558.840 | | E(DIHE)=848.584 E(IMPR)=84.742 E(VDW )=1015.152 E(ELEC)=-20672.073 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=16.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11366.651 E(kin)=3365.030 temperature=187.091 | | Etotal =-14731.682 grad(E)=23.510 E(BOND)=1585.139 E(ANGL)=1028.569 | | E(DIHE)=835.139 E(IMPR)=108.337 E(VDW )=917.716 E(ELEC)=-20293.172 | | E(HARM)=1052.633 E(CDIH)=8.330 E(NCS )=0.000 E(NOE )=25.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12286.669 E(kin)=3215.059 temperature=178.753 | | Etotal =-15501.728 grad(E)=21.084 E(BOND)=1296.011 E(ANGL)=888.190 | | E(DIHE)=841.182 E(IMPR)=95.538 E(VDW )=1029.636 E(ELEC)=-20519.540 | | E(HARM)=834.189 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=26.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=753.677 E(kin)=217.345 temperature=12.084 | | Etotal =630.500 grad(E)=1.740 E(BOND)=129.019 E(ANGL)=110.597 | | E(DIHE)=5.192 E(IMPR)=6.943 E(VDW )=67.272 E(ELEC)=155.569 | | E(HARM)=362.850 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=3.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11455.037 E(kin)=3611.924 temperature=200.818 | | Etotal =-15066.961 grad(E)=23.365 E(BOND)=1382.974 E(ANGL)=1044.487 | | E(DIHE)=831.547 E(IMPR)=107.163 E(VDW )=1115.122 E(ELEC)=-20534.264 | | E(HARM)=957.111 E(CDIH)=9.392 E(NCS )=0.000 E(NOE )=19.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11374.369 E(kin)=3619.678 temperature=201.249 | | Etotal =-14994.047 grad(E)=22.529 E(BOND)=1406.913 E(ANGL)=986.200 | | E(DIHE)=834.105 E(IMPR)=107.218 E(VDW )=1026.912 E(ELEC)=-20378.946 | | E(HARM)=993.195 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=23.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.798 E(kin)=121.119 temperature=6.734 | | Etotal =125.870 grad(E)=1.002 E(BOND)=88.077 E(ANGL)=62.347 | | E(DIHE)=2.014 E(IMPR)=1.807 E(VDW )=65.423 E(ELEC)=99.205 | | E(HARM)=22.875 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=2.953 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11830.519 E(kin)=3417.368 temperature=190.001 | | Etotal =-15247.888 grad(E)=21.806 E(BOND)=1351.462 E(ANGL)=937.195 | | E(DIHE)=837.643 E(IMPR)=101.378 E(VDW )=1028.274 E(ELEC)=-20449.243 | | E(HARM)=913.692 E(CDIH)=6.446 E(NCS )=0.000 E(NOE )=25.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=701.999 E(kin)=268.111 temperature=14.907 | | Etotal =520.693 grad(E)=1.593 E(BOND)=123.598 E(ANGL)=102.278 | | E(DIHE)=5.294 E(IMPR)=7.736 E(VDW )=66.368 E(ELEC)=148.200 | | E(HARM)=269.095 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=3.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11442.206 E(kin)=3594.186 temperature=199.832 | | Etotal =-15036.392 grad(E)=22.207 E(BOND)=1362.953 E(ANGL)=958.028 | | E(DIHE)=834.364 E(IMPR)=114.629 E(VDW )=999.550 E(ELEC)=-20352.162 | | E(HARM)=1011.870 E(CDIH)=7.467 E(NCS )=0.000 E(NOE )=26.910 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11487.039 E(kin)=3593.280 temperature=199.781 | | Etotal =-15080.319 grad(E)=22.331 E(BOND)=1383.907 E(ANGL)=963.665 | | E(DIHE)=834.831 E(IMPR)=106.572 E(VDW )=1031.656 E(ELEC)=-20385.924 | | E(HARM)=952.064 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=25.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.254 E(kin)=100.147 temperature=5.568 | | Etotal =99.836 grad(E)=0.828 E(BOND)=77.176 E(ANGL)=47.621 | | E(DIHE)=1.749 E(IMPR)=3.224 E(VDW )=41.116 E(ELEC)=60.249 | | E(HARM)=28.914 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=2.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11716.026 E(kin)=3476.005 temperature=193.261 | | Etotal =-15192.032 grad(E)=21.981 E(BOND)=1362.277 E(ANGL)=946.018 | | E(DIHE)=836.706 E(IMPR)=103.110 E(VDW )=1029.401 E(ELEC)=-20428.137 | | E(HARM)=926.483 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=25.399 | | 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 150 steps ----------------------- | E(kin)+E(total)=595.749 E(kin)=241.127 temperature=13.406 | | Etotal =436.245 grad(E)=1.408 E(BOND)=111.372 E(ANGL)=88.801 | | E(DIHE)=4.633 E(IMPR)=7.025 E(VDW )=59.182 E(ELEC)=129.395 | | E(HARM)=221.090 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=3.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11510.330 E(kin)=3664.919 temperature=203.764 | | Etotal =-15175.249 grad(E)=21.650 E(BOND)=1355.301 E(ANGL)=903.465 | | E(DIHE)=840.734 E(IMPR)=102.235 E(VDW )=1064.741 E(ELEC)=-20386.387 | | E(HARM)=914.855 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=25.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11454.578 E(kin)=3610.677 temperature=200.749 | | Etotal =-15065.255 grad(E)=22.387 E(BOND)=1391.609 E(ANGL)=962.622 | | E(DIHE)=840.606 E(IMPR)=109.216 E(VDW )=1023.301 E(ELEC)=-20400.422 | | E(HARM)=974.392 E(CDIH)=7.737 E(NCS )=0.000 E(NOE )=25.683 | | 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)=23.959 E(kin)=71.757 temperature=3.990 | | Etotal =75.116 grad(E)=0.514 E(BOND)=66.953 E(ANGL)=33.857 | | E(DIHE)=4.187 E(IMPR)=2.985 E(VDW )=24.525 E(ELEC)=41.190 | | E(HARM)=40.678 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=2.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11650.664 E(kin)=3509.673 temperature=195.133 | | Etotal =-15160.337 grad(E)=22.083 E(BOND)=1369.610 E(ANGL)=950.169 | | E(DIHE)=837.681 E(IMPR)=104.636 E(VDW )=1027.876 E(ELEC)=-20421.208 | | E(HARM)=938.460 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=25.470 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=528.345 E(kin)=219.760 temperature=12.218 | | Etotal =383.610 grad(E)=1.258 E(BOND)=102.882 E(ANGL)=79.072 | | E(DIHE)=4.830 E(IMPR)=6.800 E(VDW )=52.766 E(ELEC)=114.567 | | E(HARM)=193.661 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=3.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95228 -28.07057 5.21063 velocity [A/ps] : 0.03593 0.00653 -0.03057 ang. mom. [amu A/ps] : -63614.55471 -12155.34897 97993.75274 kin. ener. [Kcal/mol] : 0.81790 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: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95228 -28.07057 5.21063 velocity [A/ps] : -0.00638 0.03876 0.00621 ang. mom. [amu A/ps] :-337616.10426-379211.91983-181220.91164 kin. ener. [Kcal/mol] : 0.57033 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95228 -28.07057 5.21063 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)=-10724.347 E(kin)=5365.757 temperature=298.329 | | Etotal =-16090.104 grad(E)=21.202 E(BOND)=1355.301 E(ANGL)=903.465 | | E(DIHE)=840.734 E(IMPR)=102.235 E(VDW )=1064.741 E(ELEC)=-20386.387 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=25.013 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7709.316 E(kin)=5129.325 temperature=285.183 | | Etotal =-12838.640 grad(E)=29.108 E(BOND)=2259.087 E(ANGL)=1429.839 | | E(DIHE)=835.196 E(IMPR)=126.558 E(VDW )=944.991 E(ELEC)=-19983.400 | | E(HARM)=1505.761 E(CDIH)=11.005 E(NCS )=0.000 E(NOE )=32.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8932.792 E(kin)=4900.205 temperature=272.445 | | Etotal =-13832.997 grad(E)=26.964 E(BOND)=1883.750 E(ANGL)=1290.483 | | E(DIHE)=839.290 E(IMPR)=112.293 E(VDW )=1061.310 E(ELEC)=-20234.532 | | E(HARM)=1171.245 E(CDIH)=9.491 E(NCS )=0.000 E(NOE )=33.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=979.381 E(kin)=249.515 temperature=13.873 | | Etotal =834.287 grad(E)=1.620 E(BOND)=160.808 E(ANGL)=124.994 | | E(DIHE)=4.026 E(IMPR)=8.243 E(VDW )=94.710 E(ELEC)=206.395 | | E(HARM)=507.598 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=5.153 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7812.627 E(kin)=5415.101 temperature=301.072 | | Etotal =-13227.728 grad(E)=29.179 E(BOND)=2015.709 E(ANGL)=1498.288 | | E(DIHE)=848.936 E(IMPR)=120.495 E(VDW )=1149.211 E(ELEC)=-20266.949 | | E(HARM)=1369.121 E(CDIH)=7.652 E(NCS )=0.000 E(NOE )=29.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7720.516 E(kin)=5421.843 temperature=301.447 | | Etotal =-13142.359 grad(E)=28.606 E(BOND)=2056.132 E(ANGL)=1393.170 | | E(DIHE)=842.704 E(IMPR)=122.299 E(VDW )=1028.925 E(ELEC)=-20044.575 | | E(HARM)=1418.965 E(CDIH)=9.326 E(NCS )=0.000 E(NOE )=30.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.079 E(kin)=116.614 temperature=6.484 | | Etotal =124.512 grad(E)=0.777 E(BOND)=101.941 E(ANGL)=65.269 | | E(DIHE)=4.586 E(IMPR)=3.463 E(VDW )=72.208 E(ELEC)=131.582 | | E(HARM)=28.080 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=2.711 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8326.654 E(kin)=5161.024 temperature=286.946 | | Etotal =-13487.678 grad(E)=27.785 E(BOND)=1969.941 E(ANGL)=1341.827 | | E(DIHE)=840.997 E(IMPR)=117.296 E(VDW )=1045.117 E(ELEC)=-20139.553 | | E(HARM)=1295.105 E(CDIH)=9.408 E(NCS )=0.000 E(NOE )=32.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=920.828 E(kin)=325.507 temperature=18.098 | | Etotal =689.213 grad(E)=1.513 E(BOND)=159.858 E(ANGL)=112.152 | | E(DIHE)=4.640 E(IMPR)=8.062 E(VDW )=85.757 E(ELEC)=197.427 | | E(HARM)=380.215 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=4.378 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7752.057 E(kin)=5348.244 temperature=297.355 | | Etotal =-13100.301 grad(E)=28.597 E(BOND)=1990.986 E(ANGL)=1420.293 | | E(DIHE)=855.857 E(IMPR)=116.719 E(VDW )=1018.448 E(ELEC)=-19908.355 | | E(HARM)=1375.146 E(CDIH)=8.168 E(NCS )=0.000 E(NOE )=22.438 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7822.565 E(kin)=5382.622 temperature=299.266 | | Etotal =-13205.188 grad(E)=28.492 E(BOND)=2022.352 E(ANGL)=1381.221 | | E(DIHE)=850.441 E(IMPR)=116.582 E(VDW )=1076.672 E(ELEC)=-20040.856 | | E(HARM)=1347.872 E(CDIH)=8.925 E(NCS )=0.000 E(NOE )=31.603 | | 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)=26.795 E(kin)=95.997 temperature=5.337 | | Etotal =101.975 grad(E)=0.687 E(BOND)=86.725 E(ANGL)=58.071 | | E(DIHE)=2.525 E(IMPR)=2.419 E(VDW )=48.066 E(ELEC)=85.898 | | E(HARM)=11.703 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=6.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8158.624 E(kin)=5234.890 temperature=291.053 | | Etotal =-13393.514 grad(E)=28.021 E(BOND)=1987.411 E(ANGL)=1354.958 | | E(DIHE)=844.145 E(IMPR)=117.058 E(VDW )=1055.636 E(ELEC)=-20106.654 | | E(HARM)=1312.694 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=31.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=788.664 E(kin)=290.896 temperature=16.173 | | Etotal =581.271 grad(E)=1.339 E(BOND)=141.964 E(ANGL)=99.269 | | E(DIHE)=6.025 E(IMPR)=6.738 E(VDW )=76.774 E(ELEC)=174.954 | | E(HARM)=311.512 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=5.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7861.303 E(kin)=5538.834 temperature=307.951 | | Etotal =-13400.137 grad(E)=27.320 E(BOND)=1968.310 E(ANGL)=1326.369 | | E(DIHE)=864.756 E(IMPR)=120.345 E(VDW )=1054.106 E(ELEC)=-20082.557 | | E(HARM)=1305.208 E(CDIH)=11.855 E(NCS )=0.000 E(NOE )=31.471 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7787.661 E(kin)=5418.037 temperature=301.235 | | Etotal =-13205.698 grad(E)=28.493 E(BOND)=2030.135 E(ANGL)=1380.023 | | E(DIHE)=858.484 E(IMPR)=119.179 E(VDW )=1006.584 E(ELEC)=-19995.977 | | E(HARM)=1354.455 E(CDIH)=10.118 E(NCS )=0.000 E(NOE )=31.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.311 E(kin)=80.984 temperature=4.503 | | Etotal =93.516 grad(E)=0.660 E(BOND)=84.361 E(ANGL)=44.451 | | E(DIHE)=1.971 E(IMPR)=3.130 E(VDW )=36.426 E(ELEC)=68.788 | | E(HARM)=31.200 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=3.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8065.884 E(kin)=5280.677 temperature=293.598 | | Etotal =-13346.560 grad(E)=28.139 E(BOND)=1998.092 E(ANGL)=1361.224 | | E(DIHE)=847.730 E(IMPR)=117.588 E(VDW )=1043.373 E(ELEC)=-20078.985 | | E(HARM)=1323.134 E(CDIH)=9.465 E(NCS )=0.000 E(NOE )=31.818 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=701.957 E(kin)=267.197 temperature=14.856 | | Etotal =512.062 grad(E)=1.223 E(BOND)=131.289 E(ANGL)=89.457 | | E(DIHE)=8.170 E(IMPR)=6.111 E(VDW )=72.135 E(ELEC)=162.593 | | E(HARM)=270.833 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=4.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95387 -28.06869 5.21597 velocity [A/ps] : -0.01757 0.01826 0.04179 ang. mom. [amu A/ps] : 163655.34222 275693.31311 118711.09542 kin. ener. [Kcal/mol] : 0.86122 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: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95387 -28.06869 5.21597 velocity [A/ps] : -0.00121 0.00371 -0.01034 ang. mom. [amu A/ps] : 316863.56505 36395.83906 203191.82492 kin. ener. [Kcal/mol] : 0.04401 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95387 -28.06869 5.21597 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)=-7551.872 E(kin)=7153.473 temperature=397.723 | | Etotal =-14705.345 grad(E)=26.863 E(BOND)=1968.310 E(ANGL)=1326.369 | | E(DIHE)=864.756 E(IMPR)=120.345 E(VDW )=1054.106 E(ELEC)=-20082.557 | | E(HARM)=0.000 E(CDIH)=11.855 E(NCS )=0.000 E(NOE )=31.471 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3998.932 E(kin)=7077.959 temperature=393.525 | | Etotal =-11076.891 grad(E)=33.942 E(BOND)=2751.602 E(ANGL)=1855.749 | | E(DIHE)=869.678 E(IMPR)=142.032 E(VDW )=832.949 E(ELEC)=-19519.352 | | E(HARM)=1948.835 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=31.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5501.479 E(kin)=6615.265 temperature=367.799 | | Etotal =-12116.743 grad(E)=32.003 E(BOND)=2447.840 E(ANGL)=1711.600 | | E(DIHE)=865.178 E(IMPR)=126.620 E(VDW )=1005.075 E(ELEC)=-19819.710 | | E(HARM)=1497.023 E(CDIH)=11.982 E(NCS )=0.000 E(NOE )=37.650 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1169.083 E(kin)=292.797 temperature=16.279 | | Etotal =1027.474 grad(E)=1.765 E(BOND)=179.143 E(ANGL)=150.251 | | E(DIHE)=2.932 E(IMPR)=10.718 E(VDW )=117.052 E(ELEC)=218.094 | | E(HARM)=657.629 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=4.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4110.968 E(kin)=7170.414 temperature=398.665 | | Etotal =-11281.382 grad(E)=34.602 E(BOND)=2655.636 E(ANGL)=1915.811 | | E(DIHE)=861.102 E(IMPR)=133.987 E(VDW )=1147.211 E(ELEC)=-19749.066 | | E(HARM)=1708.515 E(CDIH)=8.359 E(NCS )=0.000 E(NOE )=37.063 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4049.913 E(kin)=7217.020 temperature=401.256 | | Etotal =-11266.934 grad(E)=33.756 E(BOND)=2673.046 E(ANGL)=1848.759 | | E(DIHE)=858.456 E(IMPR)=131.749 E(VDW )=964.950 E(ELEC)=-19534.160 | | E(HARM)=1740.960 E(CDIH)=11.226 E(NCS )=0.000 E(NOE )=38.082 | | 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)=54.740 E(kin)=108.538 temperature=6.035 | | Etotal =120.365 grad(E)=0.799 E(BOND)=86.553 E(ANGL)=84.273 | | E(DIHE)=4.032 E(IMPR)=4.286 E(VDW )=90.904 E(ELEC)=103.477 | | E(HARM)=70.167 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=5.591 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4775.696 E(kin)=6916.143 temperature=384.528 | | Etotal =-11691.839 grad(E)=32.880 E(BOND)=2560.443 E(ANGL)=1780.179 | | E(DIHE)=861.817 E(IMPR)=129.184 E(VDW )=985.012 E(ELEC)=-19676.935 | | E(HARM)=1618.991 E(CDIH)=11.604 E(NCS )=0.000 E(NOE )=37.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1100.744 E(kin)=373.206 temperature=20.750 | | Etotal =845.955 grad(E)=1.627 E(BOND)=180.198 E(ANGL)=139.792 | | E(DIHE)=4.871 E(IMPR)=8.556 E(VDW )=106.700 E(ELEC)=222.533 | | E(HARM)=483.297 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=5.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4038.829 E(kin)=7166.394 temperature=398.441 | | Etotal =-11205.223 grad(E)=33.730 E(BOND)=2607.676 E(ANGL)=1867.614 | | E(DIHE)=844.115 E(IMPR)=130.950 E(VDW )=945.088 E(ELEC)=-19380.073 | | E(HARM)=1727.685 E(CDIH)=9.699 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)=-4092.928 E(kin)=7180.810 temperature=399.243 | | Etotal =-11273.738 grad(E)=33.608 E(BOND)=2636.556 E(ANGL)=1851.657 | | E(DIHE)=853.601 E(IMPR)=131.692 E(VDW )=1056.963 E(ELEC)=-19542.798 | | E(HARM)=1690.999 E(CDIH)=12.459 E(NCS )=0.000 E(NOE )=35.132 | | 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)=32.986 E(kin)=98.306 temperature=5.466 | | Etotal =104.429 grad(E)=0.695 E(BOND)=61.400 E(ANGL)=66.427 | | E(DIHE)=6.597 E(IMPR)=3.934 E(VDW )=82.560 E(ELEC)=118.838 | | E(HARM)=23.492 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=3.235 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4548.107 E(kin)=7004.365 temperature=389.433 | | Etotal =-11552.472 grad(E)=33.122 E(BOND)=2585.814 E(ANGL)=1804.005 | | E(DIHE)=859.078 E(IMPR)=130.020 E(VDW )=1008.996 E(ELEC)=-19632.223 | | E(HARM)=1642.994 E(CDIH)=11.889 E(NCS )=0.000 E(NOE )=36.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=954.837 E(kin)=334.130 temperature=18.577 | | Etotal =720.815 grad(E)=1.429 E(BOND)=155.536 E(ANGL)=125.036 | | E(DIHE)=6.732 E(IMPR)=7.440 E(VDW )=104.940 E(ELEC)=204.254 | | E(HARM)=396.300 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=4.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4222.885 E(kin)=7330.346 temperature=407.557 | | Etotal =-11553.231 grad(E)=32.468 E(BOND)=2553.068 E(ANGL)=1744.663 | | E(DIHE)=855.066 E(IMPR)=129.044 E(VDW )=1023.482 E(ELEC)=-19565.798 | | E(HARM)=1657.341 E(CDIH)=9.360 E(NCS )=0.000 E(NOE )=40.544 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4127.772 E(kin)=7227.609 temperature=401.845 | | Etotal =-11355.381 grad(E)=33.459 E(BOND)=2623.682 E(ANGL)=1856.000 | | E(DIHE)=846.789 E(IMPR)=127.035 E(VDW )=988.383 E(ELEC)=-19554.272 | | E(HARM)=1707.130 E(CDIH)=11.941 E(NCS )=0.000 E(NOE )=37.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.582 E(kin)=73.514 temperature=4.087 | | Etotal =103.465 grad(E)=0.525 E(BOND)=62.805 E(ANGL)=58.897 | | E(DIHE)=3.223 E(IMPR)=6.181 E(VDW )=32.962 E(ELEC)=68.470 | | E(HARM)=41.662 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=3.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4443.023 E(kin)=7060.176 temperature=392.536 | | Etotal =-11503.199 grad(E)=33.206 E(BOND)=2595.281 E(ANGL)=1817.004 | | E(DIHE)=856.006 E(IMPR)=129.274 E(VDW )=1003.842 E(ELEC)=-19612.735 | | E(HARM)=1659.028 E(CDIH)=11.902 E(NCS )=0.000 E(NOE )=37.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=847.528 E(kin)=307.291 temperature=17.085 | | Etotal =632.171 grad(E)=1.274 E(BOND)=139.279 E(ANGL)=114.453 | | E(DIHE)=8.056 E(IMPR)=7.262 E(VDW )=92.793 E(ELEC)=183.306 | | E(HARM)=344.957 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=4.628 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95334 -28.07128 5.21644 velocity [A/ps] : 0.00341 0.05726 0.02584 ang. mom. [amu A/ps] :-160156.85691-275592.49613 114400.56244 kin. ener. [Kcal/mol] : 1.42693 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: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95334 -28.07128 5.21644 velocity [A/ps] : -0.05386 -0.02636 0.03912 ang. mom. [amu A/ps] : -54712.18624-233158.09009 -45012.19571 kin. ener. [Kcal/mol] : 1.84831 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95334 -28.07128 5.21644 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)=-4178.915 E(kin)=9031.656 temperature=502.147 | | Etotal =-13210.572 grad(E)=31.956 E(BOND)=2553.068 E(ANGL)=1744.663 | | E(DIHE)=855.066 E(IMPR)=129.044 E(VDW )=1023.482 E(ELEC)=-19565.798 | | E(HARM)=0.000 E(CDIH)=9.360 E(NCS )=0.000 E(NOE )=40.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-128.724 E(kin)=8845.251 temperature=491.784 | | Etotal =-8973.975 grad(E)=38.501 E(BOND)=3247.938 E(ANGL)=2342.770 | | E(DIHE)=862.399 E(IMPR)=156.823 E(VDW )=806.605 E(ELEC)=-18859.867 | | E(HARM)=2408.944 E(CDIH)=12.382 E(NCS )=0.000 E(NOE )=48.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1978.793 E(kin)=8327.473 temperature=462.996 | | Etotal =-10306.266 grad(E)=36.392 E(BOND)=3030.376 E(ANGL)=2109.539 | | E(DIHE)=857.796 E(IMPR)=133.395 E(VDW )=983.453 E(ELEC)=-19286.249 | | E(HARM)=1805.341 E(CDIH)=14.718 E(NCS )=0.000 E(NOE )=45.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1354.844 E(kin)=289.977 temperature=16.122 | | Etotal =1257.300 grad(E)=1.609 E(BOND)=205.372 E(ANGL)=148.904 | | E(DIHE)=3.045 E(IMPR)=11.431 E(VDW )=128.414 E(ELEC)=255.250 | | E(HARM)=821.961 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=8.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-340.273 E(kin)=8891.100 temperature=494.333 | | Etotal =-9231.373 grad(E)=38.921 E(BOND)=3303.448 E(ANGL)=2370.473 | | E(DIHE)=863.035 E(IMPR)=146.078 E(VDW )=1035.130 E(ELEC)=-19136.862 | | E(HARM)=2117.523 E(CDIH)=21.360 E(NCS )=0.000 E(NOE )=48.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-228.138 E(kin)=9030.028 temperature=502.057 | | Etotal =-9258.166 grad(E)=38.324 E(BOND)=3286.228 E(ANGL)=2315.674 | | E(DIHE)=864.279 E(IMPR)=151.198 E(VDW )=882.525 E(ELEC)=-18943.998 | | E(HARM)=2129.951 E(CDIH)=16.890 E(NCS )=0.000 E(NOE )=39.088 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.090 E(kin)=101.951 temperature=5.668 | | Etotal =147.542 grad(E)=0.521 E(BOND)=63.210 E(ANGL)=65.371 | | E(DIHE)=6.173 E(IMPR)=5.200 E(VDW )=69.020 E(ELEC)=75.376 | | E(HARM)=106.472 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=6.266 | | 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)=-1103.466 E(kin)=8678.750 temperature=482.526 | | Etotal =-9782.216 grad(E)=37.358 E(BOND)=3158.302 E(ANGL)=2212.607 | | E(DIHE)=861.037 E(IMPR)=142.296 E(VDW )=932.989 E(ELEC)=-19115.124 | | E(HARM)=1967.646 E(CDIH)=15.804 E(NCS )=0.000 E(NOE )=42.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1300.283 E(kin)=413.081 temperature=22.967 | | Etotal =1037.262 grad(E)=1.537 E(BOND)=198.624 E(ANGL)=154.421 | | E(DIHE)=5.848 E(IMPR)=12.573 E(VDW )=114.777 E(ELEC)=254.364 | | E(HARM)=608.129 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=8.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-454.415 E(kin)=8935.564 temperature=496.805 | | Etotal =-9389.979 grad(E)=38.051 E(BOND)=3231.520 E(ANGL)=2259.863 | | E(DIHE)=847.154 E(IMPR)=151.561 E(VDW )=928.569 E(ELEC)=-19007.538 | | E(HARM)=2141.658 E(CDIH)=13.963 E(NCS )=0.000 E(NOE )=43.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-435.005 E(kin)=9011.497 temperature=501.027 | | Etotal =-9446.502 grad(E)=38.095 E(BOND)=3262.832 E(ANGL)=2238.451 | | E(DIHE)=849.814 E(IMPR)=138.584 E(VDW )=1025.886 E(ELEC)=-19114.295 | | E(HARM)=2084.373 E(CDIH)=16.620 E(NCS )=0.000 E(NOE )=51.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.471 E(kin)=77.803 temperature=4.326 | | Etotal =73.853 grad(E)=0.469 E(BOND)=45.985 E(ANGL)=54.592 | | E(DIHE)=6.413 E(IMPR)=7.864 E(VDW )=66.139 E(ELEC)=85.227 | | E(HARM)=29.570 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=4.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-880.645 E(kin)=8789.666 temperature=488.693 | | Etotal =-9670.311 grad(E)=37.604 E(BOND)=3193.145 E(ANGL)=2221.221 | | E(DIHE)=857.296 E(IMPR)=141.059 E(VDW )=963.955 E(ELEC)=-19114.847 | | E(HARM)=2006.555 E(CDIH)=16.076 E(NCS )=0.000 E(NOE )=45.229 | | 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 150 steps ----------------------- | E(kin)+E(total)=1107.689 E(kin)=374.673 temperature=20.831 | | Etotal =862.635 grad(E)=1.330 E(BOND)=171.564 E(ANGL)=130.534 | | E(DIHE)=8.031 E(IMPR)=11.361 E(VDW )=110.265 E(ELEC)=213.437 | | E(HARM)=499.867 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=8.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-342.731 E(kin)=9190.369 temperature=510.972 | | Etotal =-9533.100 grad(E)=37.794 E(BOND)=3211.518 E(ANGL)=2211.704 | | E(DIHE)=851.717 E(IMPR)=145.437 E(VDW )=1029.747 E(ELEC)=-19016.637 | | E(HARM)=1976.190 E(CDIH)=12.348 E(NCS )=0.000 E(NOE )=44.875 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-319.749 E(kin)=8981.246 temperature=499.345 | | Etotal =-9300.994 grad(E)=38.210 E(BOND)=3264.785 E(ANGL)=2280.112 | | E(DIHE)=842.559 E(IMPR)=148.866 E(VDW )=909.935 E(ELEC)=-18970.364 | | E(HARM)=2162.045 E(CDIH)=15.267 E(NCS )=0.000 E(NOE )=45.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.158 E(kin)=80.479 temperature=4.475 | | Etotal =82.426 grad(E)=0.354 E(BOND)=46.337 E(ANGL)=45.342 | | E(DIHE)=5.921 E(IMPR)=1.352 E(VDW )=66.894 E(ELEC)=39.188 | | E(HARM)=72.206 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=4.713 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-740.421 E(kin)=8837.561 temperature=491.356 | | Etotal =-9577.982 grad(E)=37.755 E(BOND)=3211.055 E(ANGL)=2235.944 | | E(DIHE)=853.612 E(IMPR)=143.010 E(VDW )=950.450 E(ELEC)=-19078.726 | | E(HARM)=2045.428 E(CDIH)=15.874 E(NCS )=0.000 E(NOE )=45.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=989.968 E(kin)=337.321 temperature=18.755 | | Etotal =765.099 grad(E)=1.195 E(BOND)=153.540 E(ANGL)=118.083 | | E(DIHE)=9.892 E(IMPR)=10.425 E(VDW )=103.849 E(ELEC)=196.124 | | E(HARM)=439.587 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=7.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : 0.05752 -0.00052 -0.04706 ang. mom. [amu A/ps] : -88145.81135 29980.94140 103283.49612 kin. ener. [Kcal/mol] : 1.99152 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: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6034 SELRPN: 0 atoms have been selected out of 6034 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : -0.02861 0.01486 -0.02003 ang. mom. [amu A/ps] :-131283.08122-190568.07183-361206.94509 kin. ener. [Kcal/mol] : 0.51940 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 15122 exclusions, 5050 interactions(1-4) and 10072 GB exclusions NBONDS: found 584046 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)=-745.868 E(kin)=9059.988 temperature=503.723 | | Etotal =-9805.856 grad(E)=37.320 E(BOND)=3211.518 E(ANGL)=2211.704 | | E(DIHE)=2555.152 E(IMPR)=145.437 E(VDW )=1029.747 E(ELEC)=-19016.637 | | E(HARM)=0.000 E(CDIH)=12.348 E(NCS )=0.000 E(NOE )=44.875 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-786.414 E(kin)=9129.028 temperature=507.561 | | Etotal =-9915.442 grad(E)=36.738 E(BOND)=2966.227 E(ANGL)=2480.200 | | E(DIHE)=2144.568 E(IMPR)=192.820 E(VDW )=721.612 E(ELEC)=-18501.034 | | E(HARM)=0.000 E(CDIH)=20.490 E(NCS )=0.000 E(NOE )=59.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-759.756 E(kin)=8998.379 temperature=500.297 | | Etotal =-9758.135 grad(E)=37.104 E(BOND)=3100.960 E(ANGL)=2369.115 | | E(DIHE)=2308.669 E(IMPR)=162.549 E(VDW )=1004.797 E(ELEC)=-18782.155 | | E(HARM)=0.000 E(CDIH)=17.856 E(NCS )=0.000 E(NOE )=60.074 | | 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)=76.735 E(kin)=118.813 temperature=6.606 | | Etotal =131.956 grad(E)=0.402 E(BOND)=70.984 E(ANGL)=85.674 | | E(DIHE)=99.421 E(IMPR)=16.123 E(VDW )=131.372 E(ELEC)=185.625 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=10.978 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1188.582 E(kin)=8948.802 temperature=497.541 | | Etotal =-10137.385 grad(E)=37.302 E(BOND)=2996.490 E(ANGL)=2532.274 | | E(DIHE)=2033.117 E(IMPR)=191.691 E(VDW )=465.527 E(ELEC)=-18456.744 | | E(HARM)=0.000 E(CDIH)=16.522 E(NCS )=0.000 E(NOE )=83.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-985.466 E(kin)=9041.532 temperature=502.696 | | Etotal =-10026.998 grad(E)=36.858 E(BOND)=3031.520 E(ANGL)=2455.109 | | E(DIHE)=2075.179 E(IMPR)=188.062 E(VDW )=561.834 E(ELEC)=-18420.508 | | E(HARM)=0.000 E(CDIH)=15.210 E(NCS )=0.000 E(NOE )=66.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.692 E(kin)=86.247 temperature=4.795 | | Etotal =136.425 grad(E)=0.485 E(BOND)=71.793 E(ANGL)=74.995 | | E(DIHE)=36.252 E(IMPR)=7.336 E(VDW )=92.271 E(ELEC)=42.629 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=7.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-872.611 E(kin)=9019.955 temperature=501.497 | | Etotal =-9892.566 grad(E)=36.981 E(BOND)=3066.240 E(ANGL)=2412.112 | | E(DIHE)=2191.924 E(IMPR)=175.305 E(VDW )=783.315 E(ELEC)=-18601.331 | | E(HARM)=0.000 E(CDIH)=16.533 E(NCS )=0.000 E(NOE )=63.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.828 E(kin)=106.033 temperature=5.895 | | Etotal =189.958 grad(E)=0.462 E(BOND)=79.385 E(ANGL)=91.274 | | E(DIHE)=138.667 E(IMPR)=17.877 E(VDW )=248.878 E(ELEC)=225.465 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=9.906 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1474.808 E(kin)=9046.045 temperature=502.947 | | Etotal =-10520.852 grad(E)=36.820 E(BOND)=2936.937 E(ANGL)=2550.454 | | E(DIHE)=1965.128 E(IMPR)=207.805 E(VDW )=645.127 E(ELEC)=-18897.767 | | E(HARM)=0.000 E(CDIH)=18.264 E(NCS )=0.000 E(NOE )=53.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1326.351 E(kin)=9031.230 temperature=502.124 | | Etotal =-10357.580 grad(E)=36.595 E(BOND)=2991.881 E(ANGL)=2456.733 | | E(DIHE)=2012.825 E(IMPR)=202.773 E(VDW )=560.823 E(ELEC)=-18668.529 | | E(HARM)=0.000 E(CDIH)=20.458 E(NCS )=0.000 E(NOE )=65.455 | | 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 50 steps ----------------------- | E(kin)+E(total)=83.810 E(kin)=62.376 temperature=3.468 | | Etotal =110.316 grad(E)=0.390 E(BOND)=60.839 E(ANGL)=53.993 | | E(DIHE)=15.939 E(IMPR)=6.051 E(VDW )=70.464 E(ELEC)=146.767 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=10.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1023.858 E(kin)=9023.713 temperature=501.706 | | Etotal =-10047.571 grad(E)=36.852 E(BOND)=3041.453 E(ANGL)=2426.985 | | E(DIHE)=2132.224 E(IMPR)=184.461 E(VDW )=709.151 E(ELEC)=-18623.731 | | E(HARM)=0.000 E(CDIH)=17.842 E(NCS )=0.000 E(NOE )=64.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=249.539 E(kin)=93.918 temperature=5.222 | | Etotal =275.981 grad(E)=0.476 E(BOND)=81.633 E(ANGL)=83.475 | | E(DIHE)=141.534 E(IMPR)=19.823 E(VDW )=232.270 E(ELEC)=205.117 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=10.088 | | 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 594797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1773.247 E(kin)=8967.142 temperature=498.561 | | Etotal =-10740.389 grad(E)=36.197 E(BOND)=2987.769 E(ANGL)=2467.300 | | E(DIHE)=1931.043 E(IMPR)=192.356 E(VDW )=806.664 E(ELEC)=-19220.577 | | E(HARM)=0.000 E(CDIH)=13.045 E(NCS )=0.000 E(NOE )=82.011 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1619.149 E(kin)=9027.742 temperature=501.930 | | Etotal =-10646.891 grad(E)=36.199 E(BOND)=2950.331 E(ANGL)=2498.497 | | E(DIHE)=1931.944 E(IMPR)=200.341 E(VDW )=701.875 E(ELEC)=-19030.227 | | E(HARM)=0.000 E(CDIH)=21.462 E(NCS )=0.000 E(NOE )=78.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.979 E(kin)=52.335 temperature=2.910 | | Etotal =104.944 grad(E)=0.335 E(BOND)=56.325 E(ANGL)=45.659 | | E(DIHE)=16.724 E(IMPR)=3.961 E(VDW )=55.676 E(ELEC)=117.791 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=13.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1172.681 E(kin)=9024.720 temperature=501.762 | | Etotal =-10197.401 grad(E)=36.689 E(BOND)=3018.673 E(ANGL)=2444.863 | | E(DIHE)=2082.154 E(IMPR)=188.431 E(VDW )=707.332 E(ELEC)=-18725.355 | | E(HARM)=0.000 E(CDIH)=18.747 E(NCS )=0.000 E(NOE )=67.753 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=338.984 E(kin)=85.459 temperature=4.751 | | Etotal =356.685 grad(E)=0.527 E(BOND)=85.720 E(ANGL)=81.891 | | E(DIHE)=150.382 E(IMPR)=18.598 E(VDW )=203.093 E(ELEC)=256.916 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=12.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1770.909 E(kin)=8948.226 temperature=497.509 | | Etotal =-10719.135 grad(E)=36.034 E(BOND)=2974.049 E(ANGL)=2501.577 | | E(DIHE)=1946.135 E(IMPR)=216.635 E(VDW )=670.226 E(ELEC)=-19122.125 | | E(HARM)=0.000 E(CDIH)=25.179 E(NCS )=0.000 E(NOE )=69.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1787.223 E(kin)=8990.895 temperature=499.881 | | Etotal =-10778.118 grad(E)=35.931 E(BOND)=2922.867 E(ANGL)=2492.869 | | E(DIHE)=1926.223 E(IMPR)=203.744 E(VDW )=746.008 E(ELEC)=-19174.227 | | E(HARM)=0.000 E(CDIH)=20.052 E(NCS )=0.000 E(NOE )=84.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.993 E(kin)=54.234 temperature=3.015 | | Etotal =58.595 grad(E)=0.392 E(BOND)=50.396 E(ANGL)=49.840 | | E(DIHE)=10.929 E(IMPR)=7.152 E(VDW )=54.088 E(ELEC)=42.459 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=8.187 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1295.589 E(kin)=9017.955 temperature=501.386 | | Etotal =-10313.544 grad(E)=36.537 E(BOND)=2999.512 E(ANGL)=2454.464 | | E(DIHE)=2050.968 E(IMPR)=191.494 E(VDW )=715.068 E(ELEC)=-18815.129 | | E(HARM)=0.000 E(CDIH)=19.008 E(NCS )=0.000 E(NOE )=71.072 | | 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 250 steps ----------------------- | E(kin)+E(total)=390.383 E(kin)=81.326 temperature=4.522 | | Etotal =395.504 grad(E)=0.587 E(BOND)=88.628 E(ANGL)=78.933 | | E(DIHE)=148.345 E(IMPR)=18.013 E(VDW )=183.907 E(ELEC)=292.238 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=13.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1891.417 E(kin)=8939.637 temperature=497.031 | | Etotal =-10831.054 grad(E)=35.938 E(BOND)=2991.520 E(ANGL)=2475.975 | | E(DIHE)=1950.664 E(IMPR)=221.762 E(VDW )=690.525 E(ELEC)=-19243.639 | | E(HARM)=0.000 E(CDIH)=19.647 E(NCS )=0.000 E(NOE )=62.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1829.387 E(kin)=9007.602 temperature=500.810 | | Etotal =-10836.989 grad(E)=35.852 E(BOND)=2907.066 E(ANGL)=2463.159 | | E(DIHE)=1937.132 E(IMPR)=211.321 E(VDW )=641.818 E(ELEC)=-19094.717 | | E(HARM)=0.000 E(CDIH)=20.918 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.282 E(kin)=50.655 temperature=2.816 | | Etotal =60.300 grad(E)=0.238 E(BOND)=58.391 E(ANGL)=37.469 | | E(DIHE)=14.104 E(IMPR)=6.209 E(VDW )=26.660 E(ELEC)=55.364 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=6.851 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1384.555 E(kin)=9016.230 temperature=501.290 | | Etotal =-10400.785 grad(E)=36.423 E(BOND)=2984.104 E(ANGL)=2455.914 | | E(DIHE)=2031.996 E(IMPR)=194.798 E(VDW )=702.859 E(ELEC)=-18861.727 | | E(HARM)=0.000 E(CDIH)=19.326 E(NCS )=0.000 E(NOE )=71.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=408.466 E(kin)=77.163 temperature=4.290 | | Etotal =411.113 grad(E)=0.602 E(BOND)=91.110 E(ANGL)=73.733 | | E(DIHE)=142.026 E(IMPR)=18.205 E(VDW )=170.436 E(ELEC)=287.293 | | E(HARM)=0.000 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=12.915 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1908.054 E(kin)=8977.205 temperature=499.120 | | Etotal =-10885.260 grad(E)=35.749 E(BOND)=2941.800 E(ANGL)=2520.552 | | E(DIHE)=1936.722 E(IMPR)=190.615 E(VDW )=695.521 E(ELEC)=-19262.253 | | E(HARM)=0.000 E(CDIH)=17.339 E(NCS )=0.000 E(NOE )=74.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1931.019 E(kin)=8996.392 temperature=500.187 | | Etotal =-10927.411 grad(E)=35.713 E(BOND)=2889.004 E(ANGL)=2485.645 | | E(DIHE)=1939.322 E(IMPR)=205.126 E(VDW )=692.368 E(ELEC)=-19234.799 | | E(HARM)=0.000 E(CDIH)=23.627 E(NCS )=0.000 E(NOE )=72.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.878 E(kin)=42.918 temperature=2.386 | | Etotal =42.360 grad(E)=0.188 E(BOND)=48.627 E(ANGL)=34.374 | | E(DIHE)=5.840 E(IMPR)=8.450 E(VDW )=19.756 E(ELEC)=27.990 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=8.649 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1462.622 E(kin)=9013.396 temperature=501.132 | | Etotal =-10476.018 grad(E)=36.322 E(BOND)=2970.518 E(ANGL)=2460.161 | | E(DIHE)=2018.756 E(IMPR)=196.274 E(VDW )=701.360 E(ELEC)=-18915.023 | | E(HARM)=0.000 E(CDIH)=19.940 E(NCS )=0.000 E(NOE )=71.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=423.844 E(kin)=73.586 temperature=4.091 | | Etotal =423.184 grad(E)=0.614 E(BOND)=92.522 E(ANGL)=70.263 | | E(DIHE)=135.448 E(IMPR)=17.531 E(VDW )=158.013 E(ELEC)=296.480 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=12.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2126.503 E(kin)=9102.511 temperature=506.087 | | Etotal =-11229.014 grad(E)=35.388 E(BOND)=2905.056 E(ANGL)=2421.339 | | E(DIHE)=1912.691 E(IMPR)=198.119 E(VDW )=665.401 E(ELEC)=-19418.440 | | E(HARM)=0.000 E(CDIH)=20.941 E(NCS )=0.000 E(NOE )=65.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1989.188 E(kin)=9022.417 temperature=501.634 | | Etotal =-11011.605 grad(E)=35.700 E(BOND)=2885.227 E(ANGL)=2446.330 | | E(DIHE)=1937.591 E(IMPR)=195.569 E(VDW )=674.102 E(ELEC)=-19245.416 | | E(HARM)=0.000 E(CDIH)=20.740 E(NCS )=0.000 E(NOE )=74.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.622 E(kin)=46.929 temperature=2.609 | | Etotal =89.802 grad(E)=0.166 E(BOND)=53.965 E(ANGL)=39.651 | | E(DIHE)=11.492 E(IMPR)=6.543 E(VDW )=16.712 E(ELEC)=59.909 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=5.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1528.443 E(kin)=9014.523 temperature=501.195 | | Etotal =-10542.966 grad(E)=36.244 E(BOND)=2959.857 E(ANGL)=2458.432 | | E(DIHE)=2008.611 E(IMPR)=196.186 E(VDW )=697.953 E(ELEC)=-18956.322 | | E(HARM)=0.000 E(CDIH)=20.040 E(NCS )=0.000 E(NOE )=72.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=433.670 E(kin)=70.867 temperature=3.940 | | Etotal =434.835 grad(E)=0.613 E(BOND)=93.005 E(ANGL)=67.359 | | E(DIHE)=129.576 E(IMPR)=16.563 E(VDW )=148.200 E(ELEC)=298.833 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=11.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2203.335 E(kin)=9094.527 temperature=505.643 | | Etotal =-11297.862 grad(E)=35.126 E(BOND)=2847.916 E(ANGL)=2389.215 | | E(DIHE)=1933.868 E(IMPR)=205.353 E(VDW )=702.292 E(ELEC)=-19464.674 | | E(HARM)=0.000 E(CDIH)=16.696 E(NCS )=0.000 E(NOE )=71.471 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2170.979 E(kin)=9002.394 temperature=500.520 | | Etotal =-11173.373 grad(E)=35.551 E(BOND)=2867.628 E(ANGL)=2422.811 | | E(DIHE)=1921.949 E(IMPR)=197.791 E(VDW )=696.303 E(ELEC)=-19365.951 | | E(HARM)=0.000 E(CDIH)=21.150 E(NCS )=0.000 E(NOE )=64.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.316 E(kin)=43.726 temperature=2.431 | | Etotal =45.650 grad(E)=0.211 E(BOND)=44.932 E(ANGL)=37.044 | | E(DIHE)=11.506 E(IMPR)=3.434 E(VDW )=12.551 E(ELEC)=41.260 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=7.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1599.835 E(kin)=9013.176 temperature=501.120 | | Etotal =-10613.011 grad(E)=36.167 E(BOND)=2949.609 E(ANGL)=2454.474 | | E(DIHE)=1998.982 E(IMPR)=196.364 E(VDW )=697.770 E(ELEC)=-19001.836 | | E(HARM)=0.000 E(CDIH)=20.164 E(NCS )=0.000 E(NOE )=71.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=456.043 E(kin)=68.492 temperature=3.808 | | Etotal =455.582 grad(E)=0.622 E(BOND)=93.559 E(ANGL)=65.657 | | E(DIHE)=125.224 E(IMPR)=15.665 E(VDW )=139.788 E(ELEC)=310.065 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=11.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2263.802 E(kin)=8950.701 temperature=497.646 | | Etotal =-11214.503 grad(E)=35.221 E(BOND)=2863.897 E(ANGL)=2429.774 | | E(DIHE)=1928.911 E(IMPR)=208.256 E(VDW )=677.578 E(ELEC)=-19410.379 | | E(HARM)=0.000 E(CDIH)=18.612 E(NCS )=0.000 E(NOE )=68.848 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2261.106 E(kin)=8996.594 temperature=500.198 | | Etotal =-11257.700 grad(E)=35.386 E(BOND)=2855.102 E(ANGL)=2424.028 | | E(DIHE)=1928.544 E(IMPR)=197.362 E(VDW )=711.698 E(ELEC)=-19466.977 | | E(HARM)=0.000 E(CDIH)=18.953 E(NCS )=0.000 E(NOE )=73.590 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.920 E(kin)=49.370 temperature=2.745 | | Etotal =52.225 grad(E)=0.245 E(BOND)=45.336 E(ANGL)=28.072 | | E(DIHE)=8.529 E(IMPR)=4.267 E(VDW )=34.182 E(ELEC)=45.839 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=14.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1665.963 E(kin)=9011.518 temperature=501.028 | | Etotal =-10677.480 grad(E)=36.089 E(BOND)=2940.159 E(ANGL)=2451.430 | | E(DIHE)=1991.938 E(IMPR)=196.464 E(VDW )=699.163 E(ELEC)=-19048.351 | | E(HARM)=0.000 E(CDIH)=20.043 E(NCS )=0.000 E(NOE )=71.675 | | 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 500 steps ----------------------- | E(kin)+E(total)=476.036 E(kin)=67.011 temperature=3.726 | | Etotal =473.791 grad(E)=0.639 E(BOND)=94.273 E(ANGL)=63.577 | | E(DIHE)=120.692 E(IMPR)=14.926 E(VDW )=133.120 E(ELEC)=325.896 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=11.904 | | 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 652662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2405.261 E(kin)=8952.903 temperature=497.769 | | Etotal =-11358.163 grad(E)=35.459 E(BOND)=2859.601 E(ANGL)=2435.936 | | E(DIHE)=1927.830 E(IMPR)=198.244 E(VDW )=655.452 E(ELEC)=-19517.559 | | E(HARM)=0.000 E(CDIH)=18.716 E(NCS )=0.000 E(NOE )=63.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2252.693 E(kin)=9012.629 temperature=501.090 | | Etotal =-11265.323 grad(E)=35.406 E(BOND)=2850.917 E(ANGL)=2426.442 | | E(DIHE)=1941.027 E(IMPR)=189.864 E(VDW )=669.577 E(ELEC)=-19426.027 | | E(HARM)=0.000 E(CDIH)=20.561 E(NCS )=0.000 E(NOE )=62.316 | | 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)=68.466 E(kin)=50.350 temperature=2.799 | | Etotal =97.248 grad(E)=0.189 E(BOND)=46.334 E(ANGL)=30.085 | | E(DIHE)=11.806 E(IMPR)=7.112 E(VDW )=20.030 E(ELEC)=71.999 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=5.723 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1719.302 E(kin)=9011.619 temperature=501.033 | | Etotal =-10730.920 grad(E)=36.027 E(BOND)=2932.046 E(ANGL)=2449.158 | | E(DIHE)=1987.310 E(IMPR)=195.864 E(VDW )=696.473 E(ELEC)=-19082.685 | | E(HARM)=0.000 E(CDIH)=20.090 E(NCS )=0.000 E(NOE )=70.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=484.651 E(kin)=65.672 temperature=3.651 | | Etotal =483.207 grad(E)=0.643 E(BOND)=94.513 E(ANGL)=61.713 | | E(DIHE)=116.057 E(IMPR)=14.516 E(VDW )=127.353 E(ELEC)=329.868 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=11.791 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2528.789 E(kin)=8887.828 temperature=494.151 | | Etotal =-11416.617 grad(E)=35.272 E(BOND)=2831.945 E(ANGL)=2401.688 | | E(DIHE)=1919.445 E(IMPR)=187.205 E(VDW )=539.022 E(ELEC)=-19397.923 | | E(HARM)=0.000 E(CDIH)=17.973 E(NCS )=0.000 E(NOE )=84.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2493.737 E(kin)=9006.254 temperature=500.735 | | Etotal =-11499.991 grad(E)=35.179 E(BOND)=2817.565 E(ANGL)=2395.384 | | E(DIHE)=1920.739 E(IMPR)=195.870 E(VDW )=587.360 E(ELEC)=-19501.878 | | E(HARM)=0.000 E(CDIH)=18.031 E(NCS )=0.000 E(NOE )=66.937 | | 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)=67.147 E(kin)=60.630 temperature=3.371 | | Etotal =79.814 grad(E)=0.197 E(BOND)=45.426 E(ANGL)=37.684 | | E(DIHE)=13.391 E(IMPR)=4.247 E(VDW )=36.046 E(ELEC)=40.648 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=6.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1783.838 E(kin)=9011.172 temperature=501.008 | | Etotal =-10795.010 grad(E)=35.956 E(BOND)=2922.506 E(ANGL)=2444.677 | | E(DIHE)=1981.762 E(IMPR)=195.864 E(VDW )=687.380 E(ELEC)=-19117.617 | | E(HARM)=0.000 E(CDIH)=19.918 E(NCS )=0.000 E(NOE )=70.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=511.373 E(kin)=65.284 temperature=3.630 | | Etotal =509.651 grad(E)=0.661 E(BOND)=96.755 E(ANGL)=61.890 | | E(DIHE)=112.696 E(IMPR)=13.952 E(VDW )=126.035 E(ELEC)=336.609 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=11.486 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 670114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2590.538 E(kin)=8938.422 temperature=496.964 | | Etotal =-11528.960 grad(E)=35.349 E(BOND)=2836.158 E(ANGL)=2343.160 | | E(DIHE)=1905.390 E(IMPR)=191.658 E(VDW )=539.184 E(ELEC)=-19405.672 | | E(HARM)=0.000 E(CDIH)=8.446 E(NCS )=0.000 E(NOE )=52.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2529.899 E(kin)=9002.249 temperature=500.512 | | Etotal =-11532.148 grad(E)=35.168 E(BOND)=2808.827 E(ANGL)=2398.418 | | E(DIHE)=1893.235 E(IMPR)=190.473 E(VDW )=550.367 E(ELEC)=-19461.706 | | E(HARM)=0.000 E(CDIH)=18.147 E(NCS )=0.000 E(NOE )=70.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.090 E(kin)=41.953 temperature=2.333 | | Etotal =62.779 grad(E)=0.210 E(BOND)=46.454 E(ANGL)=31.185 | | E(DIHE)=15.970 E(IMPR)=7.094 E(VDW )=38.016 E(ELEC)=36.850 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=14.073 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1841.227 E(kin)=9010.485 temperature=500.970 | | Etotal =-10851.713 grad(E)=35.895 E(BOND)=2913.761 E(ANGL)=2441.118 | | E(DIHE)=1974.952 E(IMPR)=195.450 E(VDW )=676.841 E(ELEC)=-19144.086 | | E(HARM)=0.000 E(CDIH)=19.782 E(NCS )=0.000 E(NOE )=70.469 | | 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 650 steps ----------------------- | E(kin)+E(total)=530.156 E(kin)=63.837 temperature=3.549 | | Etotal =527.873 grad(E)=0.671 E(BOND)=98.615 E(ANGL)=61.339 | | E(DIHE)=110.903 E(IMPR)=13.624 E(VDW )=126.914 E(ELEC)=336.306 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=11.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2556.337 E(kin)=9034.346 temperature=502.297 | | Etotal =-11590.682 grad(E)=34.771 E(BOND)=2776.107 E(ANGL)=2372.849 | | E(DIHE)=1905.113 E(IMPR)=201.776 E(VDW )=663.622 E(ELEC)=-19596.617 | | E(HARM)=0.000 E(CDIH)=19.058 E(NCS )=0.000 E(NOE )=67.411 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2585.388 E(kin)=8988.788 temperature=499.764 | | Etotal =-11574.176 grad(E)=35.195 E(BOND)=2816.202 E(ANGL)=2375.502 | | E(DIHE)=1887.182 E(IMPR)=196.530 E(VDW )=623.558 E(ELEC)=-19556.534 | | E(HARM)=0.000 E(CDIH)=16.240 E(NCS )=0.000 E(NOE )=67.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.600 E(kin)=61.722 temperature=3.432 | | Etotal =65.779 grad(E)=0.410 E(BOND)=48.613 E(ANGL)=42.725 | | E(DIHE)=11.115 E(IMPR)=5.998 E(VDW )=40.215 E(ELEC)=77.078 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=5.666 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1894.382 E(kin)=9008.935 temperature=500.884 | | Etotal =-10903.317 grad(E)=35.845 E(BOND)=2906.793 E(ANGL)=2436.432 | | E(DIHE)=1968.683 E(IMPR)=195.527 E(VDW )=673.035 E(ELEC)=-19173.546 | | E(HARM)=0.000 E(CDIH)=19.529 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 700 steps ----------------------- | E(kin)+E(total)=545.662 E(kin)=63.933 temperature=3.555 | | Etotal =541.918 grad(E)=0.681 E(BOND)=99.148 E(ANGL)=62.527 | | E(DIHE)=109.274 E(IMPR)=13.229 E(VDW )=123.533 E(ELEC)=341.658 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=11.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2627.281 E(kin)=9037.224 temperature=502.457 | | Etotal =-11664.505 grad(E)=34.701 E(BOND)=2777.248 E(ANGL)=2371.628 | | E(DIHE)=1925.987 E(IMPR)=219.137 E(VDW )=607.205 E(ELEC)=-19660.422 | | E(HARM)=0.000 E(CDIH)=24.418 E(NCS )=0.000 E(NOE )=70.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2606.467 E(kin)=9002.003 temperature=500.499 | | Etotal =-11608.470 grad(E)=35.217 E(BOND)=2824.107 E(ANGL)=2390.753 | | E(DIHE)=1899.631 E(IMPR)=213.570 E(VDW )=640.102 E(ELEC)=-19662.197 | | E(HARM)=0.000 E(CDIH)=19.827 E(NCS )=0.000 E(NOE )=65.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.321 E(kin)=51.458 temperature=2.861 | | Etotal =55.924 grad(E)=0.376 E(BOND)=43.038 E(ANGL)=38.700 | | E(DIHE)=11.441 E(IMPR)=6.072 E(VDW )=29.426 E(ELEC)=38.482 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=4.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1941.854 E(kin)=9008.473 temperature=500.858 | | Etotal =-10950.327 grad(E)=35.804 E(BOND)=2901.280 E(ANGL)=2433.386 | | E(DIHE)=1964.080 E(IMPR)=196.730 E(VDW )=670.839 E(ELEC)=-19206.123 | | E(HARM)=0.000 E(CDIH)=19.549 E(NCS )=0.000 E(NOE )=69.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=556.325 E(kin)=63.202 temperature=3.514 | | Etotal =552.489 grad(E)=0.683 E(BOND)=98.610 E(ANGL)=62.279 | | E(DIHE)=107.005 E(IMPR)=13.640 E(VDW )=119.868 E(ELEC)=352.000 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=11.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2490.175 E(kin)=9064.280 temperature=503.961 | | Etotal =-11554.455 grad(E)=34.928 E(BOND)=2772.980 E(ANGL)=2469.975 | | E(DIHE)=1907.953 E(IMPR)=200.263 E(VDW )=566.290 E(ELEC)=-19557.754 | | E(HARM)=0.000 E(CDIH)=25.116 E(NCS )=0.000 E(NOE )=60.722 | | 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)=-2590.605 E(kin)=8977.019 temperature=499.110 | | Etotal =-11567.624 grad(E)=35.259 E(BOND)=2829.387 E(ANGL)=2431.896 | | E(DIHE)=1922.341 E(IMPR)=202.344 E(VDW )=583.558 E(ELEC)=-19628.223 | | E(HARM)=0.000 E(CDIH)=21.142 E(NCS )=0.000 E(NOE )=69.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.730 E(kin)=61.500 temperature=3.419 | | Etotal =85.033 grad(E)=0.291 E(BOND)=49.612 E(ANGL)=39.275 | | E(DIHE)=14.384 E(IMPR)=6.827 E(VDW )=18.797 E(ELEC)=65.905 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=7.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1982.401 E(kin)=9006.507 temperature=500.749 | | Etotal =-10988.908 grad(E)=35.770 E(BOND)=2896.787 E(ANGL)=2433.293 | | E(DIHE)=1961.471 E(IMPR)=197.080 E(VDW )=665.384 E(ELEC)=-19232.504 | | E(HARM)=0.000 E(CDIH)=19.648 E(NCS )=0.000 E(NOE )=69.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=561.245 E(kin)=63.554 temperature=3.534 | | Etotal =555.829 grad(E)=0.678 E(BOND)=97.841 E(ANGL)=61.097 | | E(DIHE)=104.161 E(IMPR)=13.386 E(VDW )=118.062 E(ELEC)=356.190 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=10.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2613.354 E(kin)=9029.654 temperature=502.036 | | Etotal =-11643.008 grad(E)=35.314 E(BOND)=2847.570 E(ANGL)=2386.492 | | E(DIHE)=1892.273 E(IMPR)=195.257 E(VDW )=535.935 E(ELEC)=-19593.263 | | E(HARM)=0.000 E(CDIH)=20.849 E(NCS )=0.000 E(NOE )=71.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2533.835 E(kin)=9009.841 temperature=500.935 | | Etotal =-11543.676 grad(E)=35.278 E(BOND)=2825.478 E(ANGL)=2421.113 | | E(DIHE)=1893.736 E(IMPR)=195.550 E(VDW )=560.292 E(ELEC)=-19530.024 | | E(HARM)=0.000 E(CDIH)=20.858 E(NCS )=0.000 E(NOE )=69.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.092 E(kin)=53.454 temperature=2.972 | | Etotal =64.681 grad(E)=0.203 E(BOND)=50.946 E(ANGL)=44.470 | | E(DIHE)=12.371 E(IMPR)=6.325 E(VDW )=34.400 E(ELEC)=26.680 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=9.942 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-2014.838 E(kin)=9006.703 temperature=500.760 | | Etotal =-11021.542 grad(E)=35.741 E(BOND)=2892.592 E(ANGL)=2432.577 | | E(DIHE)=1957.486 E(IMPR)=196.990 E(VDW )=659.202 E(ELEC)=-19250.005 | | E(HARM)=0.000 E(CDIH)=19.719 E(NCS )=0.000 E(NOE )=69.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=559.787 E(kin)=63.010 temperature=3.503 | | Etotal =555.030 grad(E)=0.670 E(BOND)=97.180 E(ANGL)=60.314 | | E(DIHE)=102.344 E(IMPR)=13.082 E(VDW )=117.473 E(ELEC)=352.634 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=10.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2761.647 E(kin)=8970.960 temperature=498.773 | | Etotal =-11732.607 grad(E)=35.037 E(BOND)=2742.290 E(ANGL)=2430.245 | | E(DIHE)=1921.152 E(IMPR)=181.756 E(VDW )=563.806 E(ELEC)=-19665.344 | | E(HARM)=0.000 E(CDIH)=12.440 E(NCS )=0.000 E(NOE )=81.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2703.376 E(kin)=9009.291 temperature=500.904 | | Etotal =-11712.667 grad(E)=35.145 E(BOND)=2818.725 E(ANGL)=2411.251 | | E(DIHE)=1900.107 E(IMPR)=185.886 E(VDW )=604.318 E(ELEC)=-19722.573 | | E(HARM)=0.000 E(CDIH)=18.726 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)=50.386 E(kin)=45.847 temperature=2.549 | | Etotal =62.259 grad(E)=0.161 E(BOND)=45.972 E(ANGL)=35.697 | | E(DIHE)=10.336 E(IMPR)=6.975 E(VDW )=34.031 E(ELEC)=55.969 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=7.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2053.090 E(kin)=9006.847 temperature=500.768 | | Etotal =-11059.938 grad(E)=35.708 E(BOND)=2888.488 E(ANGL)=2431.392 | | E(DIHE)=1954.299 E(IMPR)=196.374 E(VDW )=656.153 E(ELEC)=-19276.259 | | E(HARM)=0.000 E(CDIH)=19.664 E(NCS )=0.000 E(NOE )=69.951 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=566.541 E(kin)=62.184 temperature=3.457 | | Etotal =562.335 grad(E)=0.666 E(BOND)=96.556 E(ANGL)=59.417 | | E(DIHE)=100.355 E(IMPR)=13.069 E(VDW )=115.133 E(ELEC)=359.630 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=10.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2701.479 E(kin)=8923.585 temperature=496.139 | | Etotal =-11625.064 grad(E)=35.327 E(BOND)=2851.782 E(ANGL)=2486.175 | | E(DIHE)=1875.542 E(IMPR)=202.585 E(VDW )=454.600 E(ELEC)=-19585.784 | | E(HARM)=0.000 E(CDIH)=19.044 E(NCS )=0.000 E(NOE )=70.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2665.482 E(kin)=8985.439 temperature=499.578 | | Etotal =-11650.921 grad(E)=35.132 E(BOND)=2807.133 E(ANGL)=2440.961 | | E(DIHE)=1910.500 E(IMPR)=190.969 E(VDW )=527.605 E(ELEC)=-19617.162 | | E(HARM)=0.000 E(CDIH)=20.579 E(NCS )=0.000 E(NOE )=68.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.565 E(kin)=65.736 temperature=3.655 | | Etotal =63.454 grad(E)=0.287 E(BOND)=53.916 E(ANGL)=39.521 | | E(DIHE)=16.147 E(IMPR)=10.294 E(VDW )=36.894 E(ELEC)=43.695 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=6.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2085.321 E(kin)=9005.720 temperature=500.705 | | Etotal =-11091.042 grad(E)=35.677 E(BOND)=2884.207 E(ANGL)=2431.896 | | E(DIHE)=1951.994 E(IMPR)=196.089 E(VDW )=649.388 E(ELEC)=-19294.201 | | E(HARM)=0.000 E(CDIH)=19.712 E(NCS )=0.000 E(NOE )=69.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=568.191 E(kin)=62.559 temperature=3.478 | | Etotal =563.209 grad(E)=0.664 E(BOND)=96.516 E(ANGL)=58.577 | | E(DIHE)=98.236 E(IMPR)=12.994 E(VDW )=115.989 E(ELEC)=358.360 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=10.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2607.597 E(kin)=8999.385 temperature=500.353 | | Etotal =-11606.981 grad(E)=34.894 E(BOND)=2818.113 E(ANGL)=2434.030 | | E(DIHE)=1861.844 E(IMPR)=209.712 E(VDW )=536.882 E(ELEC)=-19551.699 | | E(HARM)=0.000 E(CDIH)=13.036 E(NCS )=0.000 E(NOE )=71.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2683.830 E(kin)=8981.501 temperature=499.359 | | Etotal =-11665.331 grad(E)=35.093 E(BOND)=2805.415 E(ANGL)=2453.177 | | E(DIHE)=1865.327 E(IMPR)=200.193 E(VDW )=459.588 E(ELEC)=-19543.305 | | E(HARM)=0.000 E(CDIH)=22.936 E(NCS )=0.000 E(NOE )=71.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.144 E(kin)=58.256 temperature=3.239 | | Etotal =67.716 grad(E)=0.190 E(BOND)=44.764 E(ANGL)=35.600 | | E(DIHE)=10.866 E(IMPR)=5.119 E(VDW )=33.443 E(ELEC)=32.556 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=7.334 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2115.247 E(kin)=9004.510 temperature=500.638 | | Etotal =-11119.756 grad(E)=35.648 E(BOND)=2880.267 E(ANGL)=2432.960 | | E(DIHE)=1947.660 E(IMPR)=196.294 E(VDW )=639.898 E(ELEC)=-19306.657 | | E(HARM)=0.000 E(CDIH)=19.874 E(NCS )=0.000 E(NOE )=69.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=569.007 E(kin)=62.574 temperature=3.479 | | Etotal =563.240 grad(E)=0.661 E(BOND)=96.149 E(ANGL)=57.833 | | E(DIHE)=97.624 E(IMPR)=12.748 E(VDW )=120.614 E(ELEC)=353.555 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=10.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2698.005 E(kin)=9002.118 temperature=500.505 | | Etotal =-11700.123 grad(E)=34.990 E(BOND)=2797.441 E(ANGL)=2427.318 | | E(DIHE)=1884.155 E(IMPR)=189.531 E(VDW )=364.225 E(ELEC)=-19438.582 | | E(HARM)=0.000 E(CDIH)=17.418 E(NCS )=0.000 E(NOE )=58.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2652.899 E(kin)=9005.008 temperature=500.666 | | Etotal =-11657.907 grad(E)=35.146 E(BOND)=2801.870 E(ANGL)=2415.796 | | E(DIHE)=1883.152 E(IMPR)=199.101 E(VDW )=435.289 E(ELEC)=-19484.132 | | E(HARM)=0.000 E(CDIH)=23.964 E(NCS )=0.000 E(NOE )=67.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.568 E(kin)=49.204 temperature=2.736 | | Etotal =57.968 grad(E)=0.238 E(BOND)=43.947 E(ANGL)=35.948 | | E(DIHE)=12.560 E(IMPR)=7.140 E(VDW )=97.365 E(ELEC)=86.588 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=6.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2140.849 E(kin)=9004.533 temperature=500.639 | | Etotal =-11145.383 grad(E)=35.624 E(BOND)=2876.534 E(ANGL)=2432.142 | | E(DIHE)=1944.588 E(IMPR)=196.428 E(VDW )=630.154 E(ELEC)=-19315.108 | | E(HARM)=0.000 E(CDIH)=20.068 E(NCS )=0.000 E(NOE )=69.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=567.035 E(kin)=62.002 temperature=3.447 | | Etotal =561.629 grad(E)=0.656 E(BOND)=95.787 E(ANGL)=57.098 | | E(DIHE)=96.296 E(IMPR)=12.552 E(VDW )=127.299 E(ELEC)=347.612 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=10.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2679.053 E(kin)=8962.368 temperature=498.295 | | Etotal =-11641.421 grad(E)=35.423 E(BOND)=2836.392 E(ANGL)=2432.524 | | E(DIHE)=1873.449 E(IMPR)=192.213 E(VDW )=398.407 E(ELEC)=-19463.804 | | E(HARM)=0.000 E(CDIH)=16.610 E(NCS )=0.000 E(NOE )=72.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2695.705 E(kin)=8991.213 temperature=499.899 | | Etotal =-11686.918 grad(E)=35.152 E(BOND)=2796.913 E(ANGL)=2421.052 | | E(DIHE)=1882.173 E(IMPR)=191.925 E(VDW )=404.303 E(ELEC)=-19460.620 | | E(HARM)=0.000 E(CDIH)=19.091 E(NCS )=0.000 E(NOE )=58.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.692 E(kin)=47.563 temperature=2.644 | | Etotal =49.036 grad(E)=0.260 E(BOND)=46.882 E(ANGL)=20.964 | | E(DIHE)=8.376 E(IMPR)=9.097 E(VDW )=15.495 E(ELEC)=22.041 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=6.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2166.070 E(kin)=9003.928 temperature=500.606 | | Etotal =-11169.998 grad(E)=35.603 E(BOND)=2872.915 E(ANGL)=2431.638 | | E(DIHE)=1941.751 E(IMPR)=196.223 E(VDW )=619.888 E(ELEC)=-19321.722 | | E(HARM)=0.000 E(CDIH)=20.024 E(NCS )=0.000 E(NOE )=69.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=565.934 E(kin)=61.482 temperature=3.418 | | Etotal =560.288 grad(E)=0.651 E(BOND)=95.567 E(ANGL)=56.012 | | E(DIHE)=94.993 E(IMPR)=12.451 E(VDW )=133.014 E(ELEC)=341.002 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=10.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2698.521 E(kin)=9037.977 temperature=502.499 | | Etotal =-11736.498 grad(E)=34.908 E(BOND)=2734.088 E(ANGL)=2405.237 | | E(DIHE)=1910.426 E(IMPR)=204.465 E(VDW )=497.944 E(ELEC)=-19598.467 | | E(HARM)=0.000 E(CDIH)=15.471 E(NCS )=0.000 E(NOE )=94.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2686.500 E(kin)=8995.511 temperature=500.138 | | Etotal =-11682.011 grad(E)=35.171 E(BOND)=2810.424 E(ANGL)=2451.236 | | E(DIHE)=1869.733 E(IMPR)=199.380 E(VDW )=531.866 E(ELEC)=-19637.123 | | E(HARM)=0.000 E(CDIH)=17.898 E(NCS )=0.000 E(NOE )=74.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.201 E(kin)=42.369 temperature=2.356 | | Etotal =42.108 grad(E)=0.150 E(BOND)=34.374 E(ANGL)=34.298 | | E(DIHE)=12.568 E(IMPR)=5.455 E(VDW )=45.548 E(ELEC)=51.586 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=12.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2188.697 E(kin)=9003.562 temperature=500.585 | | Etotal =-11192.259 grad(E)=35.584 E(BOND)=2870.198 E(ANGL)=2432.490 | | E(DIHE)=1938.620 E(IMPR)=196.361 E(VDW )=616.061 E(ELEC)=-19335.435 | | E(HARM)=0.000 E(CDIH)=19.931 E(NCS )=0.000 E(NOE )=69.514 | | 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 1150 steps ----------------------- | E(kin)+E(total)=563.587 E(kin)=60.801 temperature=3.380 | | Etotal =557.901 grad(E)=0.643 E(BOND)=94.603 E(ANGL)=55.390 | | E(DIHE)=94.095 E(IMPR)=12.248 E(VDW )=131.666 E(ELEC)=339.823 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=10.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2703.012 E(kin)=8991.273 temperature=499.902 | | Etotal =-11694.285 grad(E)=35.262 E(BOND)=2825.388 E(ANGL)=2420.626 | | E(DIHE)=1844.370 E(IMPR)=189.108 E(VDW )=472.741 E(ELEC)=-19532.553 | | E(HARM)=0.000 E(CDIH)=20.818 E(NCS )=0.000 E(NOE )=65.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2700.899 E(kin)=8993.217 temperature=500.010 | | Etotal =-11694.116 grad(E)=35.204 E(BOND)=2803.472 E(ANGL)=2411.330 | | E(DIHE)=1876.352 E(IMPR)=202.024 E(VDW )=462.748 E(ELEC)=-19545.733 | | E(HARM)=0.000 E(CDIH)=18.758 E(NCS )=0.000 E(NOE )=76.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.813 E(kin)=59.171 temperature=3.290 | | Etotal =64.065 grad(E)=0.223 E(BOND)=39.989 E(ANGL)=28.404 | | E(DIHE)=17.204 E(IMPR)=8.381 E(VDW )=23.137 E(ELEC)=42.478 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=13.605 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2210.039 E(kin)=9003.131 temperature=500.561 | | Etotal =-11213.170 grad(E)=35.568 E(BOND)=2867.417 E(ANGL)=2431.609 | | E(DIHE)=1936.026 E(IMPR)=196.597 E(VDW )=609.673 E(ELEC)=-19344.198 | | E(HARM)=0.000 E(CDIH)=19.883 E(NCS )=0.000 E(NOE )=69.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=561.181 E(kin)=60.769 temperature=3.379 | | Etotal =555.439 grad(E)=0.636 E(BOND)=93.921 E(ANGL)=54.697 | | E(DIHE)=93.017 E(IMPR)=12.164 E(VDW )=132.568 E(ELEC)=335.424 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=10.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2714.015 E(kin)=9015.083 temperature=501.226 | | Etotal =-11729.098 grad(E)=35.228 E(BOND)=2804.042 E(ANGL)=2468.666 | | E(DIHE)=1866.339 E(IMPR)=212.275 E(VDW )=423.498 E(ELEC)=-19603.311 | | E(HARM)=0.000 E(CDIH)=24.039 E(NCS )=0.000 E(NOE )=75.355 | | 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)=-2726.356 E(kin)=8994.738 temperature=500.095 | | Etotal =-11721.094 grad(E)=35.305 E(BOND)=2804.227 E(ANGL)=2439.010 | | E(DIHE)=1846.954 E(IMPR)=201.587 E(VDW )=433.337 E(ELEC)=-19537.108 | | E(HARM)=0.000 E(CDIH)=21.499 E(NCS )=0.000 E(NOE )=69.400 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.317 E(kin)=42.790 temperature=2.379 | | Etotal =43.519 grad(E)=0.167 E(BOND)=38.716 E(ANGL)=44.104 | | E(DIHE)=19.574 E(IMPR)=5.486 E(VDW )=39.997 E(ELEC)=24.827 | | E(HARM)=0.000 E(CDIH)=7.263 E(NCS )=0.000 E(NOE )=4.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2230.692 E(kin)=9002.795 temperature=500.543 | | Etotal =-11233.487 grad(E)=35.558 E(BOND)=2864.890 E(ANGL)=2431.905 | | E(DIHE)=1932.463 E(IMPR)=196.796 E(VDW )=602.620 E(ELEC)=-19351.914 | | E(HARM)=0.000 E(CDIH)=19.947 E(NCS )=0.000 E(NOE )=69.807 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=559.091 E(kin)=60.176 temperature=3.346 | | Etotal =553.312 grad(E)=0.626 E(BOND)=93.176 E(ANGL)=54.332 | | E(DIHE)=92.876 E(IMPR)=12.008 E(VDW )=134.646 E(ELEC)=330.851 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=10.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2618.443 E(kin)=9000.962 temperature=500.441 | | Etotal =-11619.405 grad(E)=35.189 E(BOND)=2883.731 E(ANGL)=2384.089 | | E(DIHE)=1875.750 E(IMPR)=205.827 E(VDW )=463.877 E(ELEC)=-19516.835 | | E(HARM)=0.000 E(CDIH)=14.898 E(NCS )=0.000 E(NOE )=69.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2646.635 E(kin)=8981.076 temperature=499.335 | | Etotal =-11627.711 grad(E)=35.342 E(BOND)=2820.712 E(ANGL)=2463.481 | | E(DIHE)=1864.009 E(IMPR)=207.965 E(VDW )=474.911 E(ELEC)=-19549.760 | | E(HARM)=0.000 E(CDIH)=17.397 E(NCS )=0.000 E(NOE )=73.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.374 E(kin)=36.120 temperature=2.008 | | Etotal =39.580 grad(E)=0.178 E(BOND)=46.197 E(ANGL)=29.670 | | E(DIHE)=9.077 E(IMPR)=8.149 E(VDW )=17.220 E(ELEC)=44.605 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=14.377 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2246.690 E(kin)=9001.960 temperature=500.496 | | Etotal =-11248.649 grad(E)=35.549 E(BOND)=2863.191 E(ANGL)=2433.119 | | E(DIHE)=1929.830 E(IMPR)=197.226 E(VDW )=597.708 E(ELEC)=-19359.523 | | E(HARM)=0.000 E(CDIH)=19.849 E(NCS )=0.000 E(NOE )=69.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=554.068 E(kin)=59.577 temperature=3.312 | | Etotal =547.893 grad(E)=0.616 E(BOND)=92.206 E(ANGL)=53.937 | | E(DIHE)=92.036 E(IMPR)=12.076 E(VDW )=134.338 E(ELEC)=326.767 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=10.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2605.571 E(kin)=9067.244 temperature=504.126 | | Etotal =-11672.816 grad(E)=35.118 E(BOND)=2793.679 E(ANGL)=2416.847 | | E(DIHE)=1880.343 E(IMPR)=198.402 E(VDW )=410.045 E(ELEC)=-19472.917 | | E(HARM)=0.000 E(CDIH)=27.594 E(NCS )=0.000 E(NOE )=73.192 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2568.513 E(kin)=8993.647 temperature=500.034 | | Etotal =-11562.160 grad(E)=35.407 E(BOND)=2823.916 E(ANGL)=2458.682 | | E(DIHE)=1880.815 E(IMPR)=200.402 E(VDW )=482.468 E(ELEC)=-19499.507 | | E(HARM)=0.000 E(CDIH)=17.945 E(NCS )=0.000 E(NOE )=73.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.110 E(kin)=43.283 temperature=2.406 | | Etotal =45.533 grad(E)=0.228 E(BOND)=39.042 E(ANGL)=23.755 | | E(DIHE)=13.007 E(IMPR)=5.050 E(VDW )=29.102 E(ELEC)=29.391 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=8.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2258.609 E(kin)=9001.652 temperature=500.479 | | Etotal =-11260.261 grad(E)=35.544 E(BOND)=2861.736 E(ANGL)=2434.066 | | E(DIHE)=1928.015 E(IMPR)=197.343 E(VDW )=593.440 E(ELEC)=-19364.708 | | E(HARM)=0.000 E(CDIH)=19.779 E(NCS )=0.000 E(NOE )=70.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=547.108 E(kin)=59.075 temperature=3.284 | | Etotal =540.973 grad(E)=0.607 E(BOND)=91.097 E(ANGL)=53.344 | | E(DIHE)=90.824 E(IMPR)=11.905 E(VDW )=133.729 E(ELEC)=321.796 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=10.770 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2559.526 E(kin)=8937.042 temperature=496.887 | | Etotal =-11496.569 grad(E)=35.488 E(BOND)=2849.508 E(ANGL)=2462.649 | | E(DIHE)=1865.811 E(IMPR)=180.336 E(VDW )=425.194 E(ELEC)=-19360.927 | | E(HARM)=0.000 E(CDIH)=21.785 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2608.489 E(kin)=8984.687 temperature=499.536 | | Etotal =-11593.176 grad(E)=35.343 E(BOND)=2807.986 E(ANGL)=2432.888 | | E(DIHE)=1877.221 E(IMPR)=184.960 E(VDW )=396.491 E(ELEC)=-19382.511 | | E(HARM)=0.000 E(CDIH)=22.114 E(NCS )=0.000 E(NOE )=67.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.505 E(kin)=42.313 temperature=2.353 | | Etotal =50.019 grad(E)=0.229 E(BOND)=38.547 E(ANGL)=23.119 | | E(DIHE)=7.146 E(IMPR)=7.144 E(VDW )=18.015 E(ELEC)=30.328 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=5.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2271.105 E(kin)=9001.046 temperature=500.446 | | Etotal =-11272.151 grad(E)=35.537 E(BOND)=2859.816 E(ANGL)=2434.024 | | E(DIHE)=1926.200 E(IMPR)=196.901 E(VDW )=586.406 E(ELEC)=-19365.344 | | E(HARM)=0.000 E(CDIH)=19.862 E(NCS )=0.000 E(NOE )=69.983 | | 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 1400 steps ----------------------- | E(kin)+E(total)=541.176 E(kin)=58.643 temperature=3.260 | | Etotal =534.889 grad(E)=0.599 E(BOND)=90.304 E(ANGL)=52.565 | | E(DIHE)=89.694 E(IMPR)=11.990 E(VDW )=136.353 E(ELEC)=316.067 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=10.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2676.038 E(kin)=8983.466 temperature=499.468 | | Etotal =-11659.504 grad(E)=35.261 E(BOND)=2783.877 E(ANGL)=2442.181 | | E(DIHE)=1866.402 E(IMPR)=186.293 E(VDW )=452.145 E(ELEC)=-19481.889 | | E(HARM)=0.000 E(CDIH)=21.131 E(NCS )=0.000 E(NOE )=70.356 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2593.213 E(kin)=9008.719 temperature=500.872 | | Etotal =-11601.932 grad(E)=35.362 E(BOND)=2817.056 E(ANGL)=2424.835 | | E(DIHE)=1870.322 E(IMPR)=180.557 E(VDW )=422.202 E(ELEC)=-19397.943 | | E(HARM)=0.000 E(CDIH)=19.528 E(NCS )=0.000 E(NOE )=61.511 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.611 E(kin)=35.032 temperature=1.948 | | Etotal =60.103 grad(E)=0.216 E(BOND)=37.067 E(ANGL)=34.279 | | E(DIHE)=5.958 E(IMPR)=6.432 E(VDW )=24.881 E(ELEC)=60.152 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=10.313 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2282.212 E(kin)=9001.311 temperature=500.460 | | Etotal =-11283.523 grad(E)=35.531 E(BOND)=2858.342 E(ANGL)=2433.707 | | E(DIHE)=1924.274 E(IMPR)=196.337 E(VDW )=580.744 E(ELEC)=-19366.468 | | E(HARM)=0.000 E(CDIH)=19.850 E(NCS )=0.000 E(NOE )=69.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=535.063 E(kin)=58.006 temperature=3.225 | | Etotal =529.137 grad(E)=0.591 E(BOND)=89.341 E(ANGL)=52.069 | | E(DIHE)=88.729 E(IMPR)=12.212 E(VDW )=137.368 E(ELEC)=310.827 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=10.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2685.770 E(kin)=8906.887 temperature=495.210 | | Etotal =-11592.657 grad(E)=35.377 E(BOND)=2843.866 E(ANGL)=2498.909 | | E(DIHE)=1878.627 E(IMPR)=199.836 E(VDW )=443.168 E(ELEC)=-19537.820 | | E(HARM)=0.000 E(CDIH)=13.186 E(NCS )=0.000 E(NOE )=67.571 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2657.910 E(kin)=8992.734 temperature=499.983 | | Etotal =-11650.644 grad(E)=35.306 E(BOND)=2816.659 E(ANGL)=2472.360 | | E(DIHE)=1886.153 E(IMPR)=192.393 E(VDW )=422.237 E(ELEC)=-19531.780 | | E(HARM)=0.000 E(CDIH)=22.658 E(NCS )=0.000 E(NOE )=68.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.304 E(kin)=50.530 temperature=2.809 | | Etotal =54.871 grad(E)=0.237 E(BOND)=36.583 E(ANGL)=39.143 | | E(DIHE)=9.624 E(IMPR)=5.115 E(VDW )=28.752 E(ELEC)=19.450 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=4.220 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2294.735 E(kin)=9001.025 temperature=500.444 | | Etotal =-11295.760 grad(E)=35.523 E(BOND)=2856.952 E(ANGL)=2434.995 | | E(DIHE)=1923.003 E(IMPR)=196.206 E(VDW )=575.460 E(ELEC)=-19371.978 | | E(HARM)=0.000 E(CDIH)=19.944 E(NCS )=0.000 E(NOE )=69.657 | | E(COUP)=0.000 E(CARB)=0.000 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)=530.402 E(kin)=57.793 temperature=3.213 | | Etotal =524.496 grad(E)=0.584 E(BOND)=88.410 E(ANGL)=52.154 | | E(DIHE)=87.523 E(IMPR)=12.064 E(VDW )=138.124 E(ELEC)=307.061 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=10.587 | | 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 707553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2660.170 E(kin)=8985.405 temperature=499.576 | | Etotal =-11645.575 grad(E)=35.273 E(BOND)=2806.559 E(ANGL)=2427.874 | | E(DIHE)=1857.842 E(IMPR)=192.083 E(VDW )=380.838 E(ELEC)=-19396.787 | | E(HARM)=0.000 E(CDIH)=18.653 E(NCS )=0.000 E(NOE )=67.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2651.849 E(kin)=8991.731 temperature=499.928 | | Etotal =-11643.580 grad(E)=35.253 E(BOND)=2806.786 E(ANGL)=2440.615 | | E(DIHE)=1877.174 E(IMPR)=194.768 E(VDW )=427.374 E(ELEC)=-19475.925 | | E(HARM)=0.000 E(CDIH)=19.159 E(NCS )=0.000 E(NOE )=66.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.538 E(kin)=46.140 temperature=2.565 | | Etotal =49.904 grad(E)=0.181 E(BOND)=37.302 E(ANGL)=39.451 | | E(DIHE)=12.017 E(IMPR)=7.599 E(VDW )=33.511 E(ELEC)=38.015 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=3.616 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2306.255 E(kin)=9000.725 temperature=500.428 | | Etotal =-11306.980 grad(E)=35.515 E(BOND)=2855.334 E(ANGL)=2435.177 | | E(DIHE)=1921.525 E(IMPR)=196.160 E(VDW )=570.683 E(ELEC)=-19375.331 | | E(HARM)=0.000 E(CDIH)=19.919 E(NCS )=0.000 E(NOE )=69.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=525.603 E(kin)=57.478 temperature=3.196 | | Etotal =519.691 grad(E)=0.577 E(BOND)=87.679 E(ANGL)=51.802 | | E(DIHE)=86.507 E(IMPR)=11.949 E(VDW )=138.505 E(ELEC)=302.702 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=10.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2509.943 E(kin)=8957.645 temperature=498.032 | | Etotal =-11467.588 grad(E)=35.179 E(BOND)=2774.461 E(ANGL)=2467.646 | | E(DIHE)=1881.749 E(IMPR)=203.041 E(VDW )=486.772 E(ELEC)=-19382.853 | | E(HARM)=0.000 E(CDIH)=24.353 E(NCS )=0.000 E(NOE )=77.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2573.786 E(kin)=8972.520 temperature=498.860 | | Etotal =-11546.306 grad(E)=35.292 E(BOND)=2804.795 E(ANGL)=2464.066 | | E(DIHE)=1871.722 E(IMPR)=192.816 E(VDW )=403.652 E(ELEC)=-19378.062 | | E(HARM)=0.000 E(CDIH)=19.154 E(NCS )=0.000 E(NOE )=75.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.144 E(kin)=44.392 temperature=2.468 | | Etotal =53.942 grad(E)=0.117 E(BOND)=31.356 E(ANGL)=34.550 | | E(DIHE)=10.064 E(IMPR)=7.308 E(VDW )=27.714 E(ELEC)=14.758 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=8.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2314.615 E(kin)=8999.843 temperature=500.379 | | Etotal =-11314.459 grad(E)=35.508 E(BOND)=2853.755 E(ANGL)=2436.079 | | E(DIHE)=1919.968 E(IMPR)=196.055 E(VDW )=565.463 E(ELEC)=-19375.417 | | E(HARM)=0.000 E(CDIH)=19.895 E(NCS )=0.000 E(NOE )=69.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=519.466 E(kin)=57.325 temperature=3.187 | | Etotal =513.287 grad(E)=0.570 E(BOND)=86.922 E(ANGL)=51.596 | | E(DIHE)=85.602 E(IMPR)=11.845 E(VDW )=139.473 E(ELEC)=297.947 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=10.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2710.215 E(kin)=8960.833 temperature=498.210 | | Etotal =-11671.048 grad(E)=35.112 E(BOND)=2829.031 E(ANGL)=2441.925 | | E(DIHE)=1833.712 E(IMPR)=199.372 E(VDW )=465.398 E(ELEC)=-19538.650 | | E(HARM)=0.000 E(CDIH)=22.194 E(NCS )=0.000 E(NOE )=75.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2596.683 E(kin)=9019.573 temperature=501.476 | | Etotal =-11616.256 grad(E)=35.228 E(BOND)=2806.430 E(ANGL)=2448.863 | | E(DIHE)=1847.193 E(IMPR)=204.857 E(VDW )=444.111 E(ELEC)=-19467.908 | | E(HARM)=0.000 E(CDIH)=20.489 E(NCS )=0.000 E(NOE )=79.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.187 E(kin)=53.658 temperature=2.983 | | Etotal =103.565 grad(E)=0.249 E(BOND)=49.056 E(ANGL)=36.872 | | E(DIHE)=9.986 E(IMPR)=7.287 E(VDW )=28.829 E(ELEC)=61.150 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=6.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2323.163 E(kin)=9000.441 temperature=500.412 | | Etotal =-11323.604 grad(E)=35.499 E(BOND)=2852.321 E(ANGL)=2436.467 | | E(DIHE)=1917.763 E(IMPR)=196.322 E(VDW )=561.786 E(ELEC)=-19378.220 | | E(HARM)=0.000 E(CDIH)=19.913 E(NCS )=0.000 E(NOE )=70.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=514.060 E(kin)=57.317 temperature=3.187 | | Etotal =508.411 grad(E)=0.565 E(BOND)=86.402 E(ANGL)=51.259 | | E(DIHE)=85.231 E(IMPR)=11.830 E(VDW )=139.000 E(ELEC)=294.019 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=10.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2610.805 E(kin)=9036.369 temperature=502.409 | | Etotal =-11647.174 grad(E)=35.202 E(BOND)=2761.444 E(ANGL)=2449.423 | | E(DIHE)=1869.701 E(IMPR)=197.572 E(VDW )=395.022 E(ELEC)=-19402.522 | | E(HARM)=0.000 E(CDIH)=16.459 E(NCS )=0.000 E(NOE )=65.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2626.666 E(kin)=8982.396 temperature=499.409 | | Etotal =-11609.062 grad(E)=35.183 E(BOND)=2791.936 E(ANGL)=2463.264 | | E(DIHE)=1860.980 E(IMPR)=198.665 E(VDW )=404.205 E(ELEC)=-19417.681 | | E(HARM)=0.000 E(CDIH)=16.640 E(NCS )=0.000 E(NOE )=72.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.802 E(kin)=36.721 temperature=2.042 | | Etotal =45.520 grad(E)=0.177 E(BOND)=38.945 E(ANGL)=34.042 | | E(DIHE)=12.741 E(IMPR)=10.190 E(VDW )=29.335 E(ELEC)=45.471 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=5.304 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2332.089 E(kin)=8999.911 temperature=500.382 | | Etotal =-11332.000 grad(E)=35.490 E(BOND)=2850.545 E(ANGL)=2437.255 | | E(DIHE)=1916.093 E(IMPR)=196.391 E(VDW )=557.151 E(ELEC)=-19379.380 | | E(HARM)=0.000 E(CDIH)=19.817 E(NCS )=0.000 E(NOE )=70.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=509.081 E(kin)=56.900 temperature=3.164 | | Etotal =503.256 grad(E)=0.560 E(BOND)=85.991 E(ANGL)=51.037 | | E(DIHE)=84.543 E(IMPR)=11.792 E(VDW )=139.596 E(ELEC)=289.844 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=10.390 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2609.149 E(kin)=8947.600 temperature=497.474 | | Etotal =-11556.749 grad(E)=35.675 E(BOND)=2845.190 E(ANGL)=2471.715 | | E(DIHE)=1851.589 E(IMPR)=195.104 E(VDW )=419.945 E(ELEC)=-19424.163 | | E(HARM)=0.000 E(CDIH)=15.807 E(NCS )=0.000 E(NOE )=68.063 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2593.753 E(kin)=8992.497 temperature=499.970 | | Etotal =-11586.250 grad(E)=35.294 E(BOND)=2799.065 E(ANGL)=2491.387 | | E(DIHE)=1861.384 E(IMPR)=196.419 E(VDW )=374.473 E(ELEC)=-19394.559 | | E(HARM)=0.000 E(CDIH)=21.796 E(NCS )=0.000 E(NOE )=63.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.186 E(kin)=42.714 temperature=2.375 | | Etotal =42.986 grad(E)=0.200 E(BOND)=41.249 E(ANGL)=38.146 | | E(DIHE)=5.761 E(IMPR)=4.769 E(VDW )=27.823 E(ELEC)=41.662 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=4.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2339.566 E(kin)=8999.699 temperature=500.371 | | Etotal =-11339.264 grad(E)=35.484 E(BOND)=2849.074 E(ANGL)=2438.802 | | E(DIHE)=1914.530 E(IMPR)=196.392 E(VDW )=551.932 E(ELEC)=-19379.814 | | E(HARM)=0.000 E(CDIH)=19.873 E(NCS )=0.000 E(NOE )=69.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=503.655 E(kin)=56.557 temperature=3.144 | | Etotal =497.872 grad(E)=0.554 E(BOND)=85.471 E(ANGL)=51.510 | | E(DIHE)=83.829 E(IMPR)=11.650 E(VDW )=140.991 E(ELEC)=285.771 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=10.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2639.536 E(kin)=8939.274 temperature=497.011 | | Etotal =-11578.810 grad(E)=35.350 E(BOND)=2828.092 E(ANGL)=2500.971 | | E(DIHE)=1853.876 E(IMPR)=214.670 E(VDW )=393.241 E(ELEC)=-19463.557 | | E(HARM)=0.000 E(CDIH)=19.763 E(NCS )=0.000 E(NOE )=74.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2666.578 E(kin)=8994.708 temperature=500.093 | | Etotal =-11661.286 grad(E)=35.224 E(BOND)=2797.335 E(ANGL)=2498.319 | | E(DIHE)=1863.375 E(IMPR)=205.480 E(VDW )=374.614 E(ELEC)=-19498.223 | | E(HARM)=0.000 E(CDIH)=23.493 E(NCS )=0.000 E(NOE )=74.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.463 E(kin)=54.634 temperature=3.038 | | Etotal =60.437 grad(E)=0.177 E(BOND)=34.514 E(ANGL)=35.490 | | E(DIHE)=7.345 E(IMPR)=8.247 E(VDW )=29.120 E(ELEC)=49.789 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=13.533 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2348.649 E(kin)=8999.560 temperature=500.363 | | Etotal =-11348.209 grad(E)=35.477 E(BOND)=2847.637 E(ANGL)=2440.455 | | E(DIHE)=1913.109 E(IMPR)=196.644 E(VDW )=547.006 E(ELEC)=-19383.103 | | E(HARM)=0.000 E(CDIH)=19.974 E(NCS )=0.000 E(NOE )=70.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=499.550 E(kin)=56.511 temperature=3.142 | | Etotal =493.856 grad(E)=0.548 E(BOND)=84.899 E(ANGL)=52.060 | | E(DIHE)=83.092 E(IMPR)=11.665 E(VDW )=142.123 E(ELEC)=282.567 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=10.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2736.476 E(kin)=8956.818 temperature=497.986 | | Etotal =-11693.294 grad(E)=35.258 E(BOND)=2802.100 E(ANGL)=2463.357 | | E(DIHE)=1858.324 E(IMPR)=200.134 E(VDW )=357.930 E(ELEC)=-19492.023 | | E(HARM)=0.000 E(CDIH)=15.546 E(NCS )=0.000 E(NOE )=101.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2684.228 E(kin)=9005.901 temperature=500.715 | | Etotal =-11690.129 grad(E)=35.145 E(BOND)=2790.677 E(ANGL)=2483.393 | | E(DIHE)=1862.443 E(IMPR)=202.491 E(VDW )=398.850 E(ELEC)=-19519.267 | | E(HARM)=0.000 E(CDIH)=17.632 E(NCS )=0.000 E(NOE )=73.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.706 E(kin)=32.717 temperature=1.819 | | Etotal =39.580 grad(E)=0.155 E(BOND)=32.917 E(ANGL)=35.341 | | E(DIHE)=4.936 E(IMPR)=5.742 E(VDW )=22.491 E(ELEC)=41.924 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=11.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2357.719 E(kin)=8999.732 temperature=500.372 | | Etotal =-11357.450 grad(E)=35.468 E(BOND)=2846.097 E(ANGL)=2441.615 | | E(DIHE)=1911.739 E(IMPR)=196.802 E(VDW )=543.002 E(ELEC)=-19386.783 | | E(HARM)=0.000 E(CDIH)=19.910 E(NCS )=0.000 E(NOE )=70.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=495.770 E(kin)=56.010 temperature=3.114 | | Etotal =490.325 grad(E)=0.544 E(BOND)=84.425 E(ANGL)=52.146 | | E(DIHE)=82.376 E(IMPR)=11.584 E(VDW )=142.282 E(ELEC)=279.681 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=10.496 | | 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 715606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2530.135 E(kin)=9010.825 temperature=500.989 | | Etotal =-11540.959 grad(E)=35.195 E(BOND)=2836.863 E(ANGL)=2453.021 | | E(DIHE)=1895.080 E(IMPR)=188.106 E(VDW )=485.729 E(ELEC)=-19479.670 | | E(HARM)=0.000 E(CDIH)=14.268 E(NCS )=0.000 E(NOE )=65.643 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2647.473 E(kin)=8967.508 temperature=498.581 | | Etotal =-11614.981 grad(E)=35.220 E(BOND)=2804.272 E(ANGL)=2468.613 | | E(DIHE)=1890.157 E(IMPR)=197.357 E(VDW )=403.663 E(ELEC)=-19479.062 | | E(HARM)=0.000 E(CDIH)=21.942 E(NCS )=0.000 E(NOE )=78.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.580 E(kin)=39.766 temperature=2.211 | | Etotal =73.821 grad(E)=0.205 E(BOND)=39.357 E(ANGL)=33.709 | | E(DIHE)=9.408 E(IMPR)=5.673 E(VDW )=64.462 E(ELEC)=24.047 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=8.951 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2365.344 E(kin)=8998.884 temperature=500.325 | | Etotal =-11364.228 grad(E)=35.462 E(BOND)=2844.997 E(ANGL)=2442.326 | | E(DIHE)=1911.171 E(IMPR)=196.817 E(VDW )=539.335 E(ELEC)=-19389.212 | | E(HARM)=0.000 E(CDIH)=19.964 E(NCS )=0.000 E(NOE )=70.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=491.486 E(kin)=55.882 temperature=3.107 | | Etotal =485.731 grad(E)=0.540 E(BOND)=83.819 E(ANGL)=51.925 | | E(DIHE)=81.373 E(IMPR)=11.468 E(VDW )=142.542 E(ELEC)=276.399 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=10.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2728.218 E(kin)=9064.603 temperature=503.979 | | Etotal =-11792.821 grad(E)=35.003 E(BOND)=2806.031 E(ANGL)=2389.997 | | E(DIHE)=1842.012 E(IMPR)=194.724 E(VDW )=366.845 E(ELEC)=-19483.022 | | E(HARM)=0.000 E(CDIH)=26.492 E(NCS )=0.000 E(NOE )=64.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2653.138 E(kin)=9019.334 temperature=501.462 | | Etotal =-11672.472 grad(E)=35.235 E(BOND)=2804.303 E(ANGL)=2467.917 | | E(DIHE)=1856.012 E(IMPR)=195.170 E(VDW )=398.486 E(ELEC)=-19478.632 | | E(HARM)=0.000 E(CDIH)=20.982 E(NCS )=0.000 E(NOE )=63.291 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.875 E(kin)=51.818 temperature=2.881 | | Etotal =63.229 grad(E)=0.325 E(BOND)=37.076 E(ANGL)=39.101 | | E(DIHE)=16.302 E(IMPR)=5.305 E(VDW )=47.631 E(ELEC)=39.499 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=4.904 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2372.723 E(kin)=8999.408 temperature=500.354 | | Etotal =-11372.131 grad(E)=35.456 E(BOND)=2843.953 E(ANGL)=2442.982 | | E(DIHE)=1909.757 E(IMPR)=196.774 E(VDW )=535.724 E(ELEC)=-19391.504 | | E(HARM)=0.000 E(CDIH)=19.990 E(NCS )=0.000 E(NOE )=70.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=487.346 E(kin)=55.875 temperature=3.107 | | Etotal =482.038 grad(E)=0.536 E(BOND)=83.199 E(ANGL)=51.795 | | E(DIHE)=80.837 E(IMPR)=11.354 E(VDW )=142.657 E(ELEC)=273.271 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=10.488 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 716103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2699.790 E(kin)=8931.901 temperature=496.601 | | Etotal =-11631.690 grad(E)=35.430 E(BOND)=2835.424 E(ANGL)=2524.365 | | E(DIHE)=1847.580 E(IMPR)=188.251 E(VDW )=410.894 E(ELEC)=-19520.658 | | E(HARM)=0.000 E(CDIH)=20.689 E(NCS )=0.000 E(NOE )=61.766 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2689.154 E(kin)=8988.272 temperature=499.735 | | Etotal =-11677.426 grad(E)=35.126 E(BOND)=2800.946 E(ANGL)=2461.988 | | E(DIHE)=1845.356 E(IMPR)=185.466 E(VDW )=405.495 E(ELEC)=-19475.593 | | E(HARM)=0.000 E(CDIH)=20.714 E(NCS )=0.000 E(NOE )=78.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.652 E(kin)=51.945 temperature=2.888 | | Etotal =65.879 grad(E)=0.281 E(BOND)=38.302 E(ANGL)=44.472 | | E(DIHE)=10.504 E(IMPR)=4.789 E(VDW )=25.987 E(ELEC)=20.721 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=9.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2380.634 E(kin)=8999.129 temperature=500.339 | | Etotal =-11379.764 grad(E)=35.448 E(BOND)=2842.878 E(ANGL)=2443.457 | | E(DIHE)=1908.147 E(IMPR)=196.492 E(VDW )=532.468 E(ELEC)=-19393.607 | | E(HARM)=0.000 E(CDIH)=20.008 E(NCS )=0.000 E(NOE )=70.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=483.801 E(kin)=55.807 temperature=3.103 | | Etotal =478.469 grad(E)=0.534 E(BOND)=82.648 E(ANGL)=51.709 | | E(DIHE)=80.468 E(IMPR)=11.375 E(VDW )=142.381 E(ELEC)=270.173 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=10.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6034 SELRPN: 0 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : -0.01213 -0.00268 0.03879 ang. mom. [amu A/ps] :-437140.27737 71065.00598 136796.67717 kin. ener. [Kcal/mol] : 0.59805 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 15122 exclusions, 5050 interactions(1-4) and 10072 GB exclusions NBONDS: found 715633 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)=-1392.116 E(kin)=8912.749 temperature=495.536 | | Etotal =-10304.865 grad(E)=35.009 E(BOND)=2788.517 E(ANGL)=2591.077 | | E(DIHE)=3079.300 E(IMPR)=263.551 E(VDW )=410.894 E(ELEC)=-19520.658 | | E(HARM)=0.000 E(CDIH)=20.689 E(NCS )=0.000 E(NOE )=61.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 716094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1484.967 E(kin)=9089.034 temperature=505.338 | | Etotal =-10574.001 grad(E)=34.907 E(BOND)=2756.450 E(ANGL)=2420.060 | | E(DIHE)=2949.374 E(IMPR)=238.673 E(VDW )=435.819 E(ELEC)=-19466.374 | | E(HARM)=0.000 E(CDIH)=26.363 E(NCS )=0.000 E(NOE )=65.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1411.546 E(kin)=9007.855 temperature=500.824 | | Etotal =-10419.401 grad(E)=35.546 E(BOND)=2836.864 E(ANGL)=2518.976 | | E(DIHE)=2991.624 E(IMPR)=239.942 E(VDW )=428.518 E(ELEC)=-19533.478 | | E(HARM)=0.000 E(CDIH)=21.924 E(NCS )=0.000 E(NOE )=76.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.756 E(kin)=69.854 temperature=3.884 | | Etotal =91.416 grad(E)=0.415 E(BOND)=44.024 E(ANGL)=54.241 | | E(DIHE)=28.602 E(IMPR)=10.586 E(VDW )=21.422 E(ELEC)=27.184 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=11.038 | | 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 717866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1424.890 E(kin)=8996.405 temperature=500.187 | | Etotal =-10421.295 grad(E)=35.305 E(BOND)=2747.948 E(ANGL)=2476.285 | | E(DIHE)=2958.413 E(IMPR)=227.316 E(VDW )=442.529 E(ELEC)=-19357.822 | | E(HARM)=0.000 E(CDIH)=22.862 E(NCS )=0.000 E(NOE )=61.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1453.011 E(kin)=8984.646 temperature=499.534 | | Etotal =-10437.657 grad(E)=35.515 E(BOND)=2825.342 E(ANGL)=2464.760 | | E(DIHE)=2950.440 E(IMPR)=240.515 E(VDW )=399.572 E(ELEC)=-19403.313 | | E(HARM)=0.000 E(CDIH)=19.289 E(NCS )=0.000 E(NOE )=65.739 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.867 E(kin)=54.818 temperature=3.048 | | Etotal =68.191 grad(E)=0.409 E(BOND)=37.258 E(ANGL)=47.913 | | E(DIHE)=7.708 E(IMPR)=7.970 E(VDW )=30.892 E(ELEC)=45.796 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=9.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1432.279 E(kin)=8996.250 temperature=500.179 | | Etotal =-10428.529 grad(E)=35.531 E(BOND)=2831.103 E(ANGL)=2491.868 | | E(DIHE)=2971.032 E(IMPR)=240.229 E(VDW )=414.045 E(ELEC)=-19468.395 | | E(HARM)=0.000 E(CDIH)=20.606 E(NCS )=0.000 E(NOE )=70.983 | | 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 100 steps ----------------------- | E(kin)+E(total)=53.053 E(kin)=63.851 temperature=3.550 | | Etotal =81.159 grad(E)=0.413 E(BOND)=41.186 E(ANGL)=57.911 | | E(DIHE)=29.373 E(IMPR)=9.374 E(VDW )=30.267 E(ELEC)=75.192 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=11.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1486.623 E(kin)=8947.726 temperature=497.481 | | Etotal =-10434.349 grad(E)=35.326 E(BOND)=2787.740 E(ANGL)=2461.526 | | E(DIHE)=2956.892 E(IMPR)=225.355 E(VDW )=468.046 E(ELEC)=-19429.477 | | E(HARM)=0.000 E(CDIH)=19.909 E(NCS )=0.000 E(NOE )=75.660 | | 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)=-1419.695 E(kin)=9000.815 temperature=500.433 | | Etotal =-10420.510 grad(E)=35.482 E(BOND)=2821.853 E(ANGL)=2498.635 | | E(DIHE)=2939.121 E(IMPR)=233.370 E(VDW )=424.312 E(ELEC)=-19439.855 | | E(HARM)=0.000 E(CDIH)=21.901 E(NCS )=0.000 E(NOE )=80.155 | | 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)=68.917 E(kin)=64.917 temperature=3.609 | | Etotal =93.094 grad(E)=0.340 E(BOND)=35.102 E(ANGL)=44.089 | | E(DIHE)=12.623 E(IMPR)=11.185 E(VDW )=19.571 E(ELEC)=44.129 | | E(HARM)=0.000 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=7.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1428.084 E(kin)=8997.772 temperature=500.263 | | Etotal =-10425.856 grad(E)=35.515 E(BOND)=2828.020 E(ANGL)=2494.123 | | E(DIHE)=2960.395 E(IMPR)=237.942 E(VDW )=417.467 E(ELEC)=-19458.882 | | E(HARM)=0.000 E(CDIH)=21.038 E(NCS )=0.000 E(NOE )=74.040 | | 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 150 steps ----------------------- | E(kin)+E(total)=59.117 E(kin)=64.244 temperature=3.572 | | Etotal =85.407 grad(E)=0.391 E(BOND)=39.505 E(ANGL)=53.795 | | E(DIHE)=29.233 E(IMPR)=10.523 E(VDW )=27.601 E(ELEC)=67.819 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=11.296 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 718589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1600.619 E(kin)=8972.165 temperature=498.840 | | Etotal =-10572.784 grad(E)=35.153 E(BOND)=2809.914 E(ANGL)=2523.068 | | E(DIHE)=2907.881 E(IMPR)=231.129 E(VDW )=425.117 E(ELEC)=-19559.956 | | E(HARM)=0.000 E(CDIH)=21.345 E(NCS )=0.000 E(NOE )=68.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1477.739 E(kin)=9007.277 temperature=500.792 | | Etotal =-10485.016 grad(E)=35.354 E(BOND)=2814.371 E(ANGL)=2486.119 | | E(DIHE)=2916.993 E(IMPR)=226.643 E(VDW )=473.045 E(ELEC)=-19494.905 | | E(HARM)=0.000 E(CDIH)=17.293 E(NCS )=0.000 E(NOE )=75.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.669 E(kin)=55.364 temperature=3.078 | | Etotal =91.820 grad(E)=0.270 E(BOND)=39.325 E(ANGL)=30.360 | | E(DIHE)=27.065 E(IMPR)=8.381 E(VDW )=38.147 E(ELEC)=43.723 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=8.670 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1440.498 E(kin)=9000.148 temperature=500.396 | | Etotal =-10440.646 grad(E)=35.474 E(BOND)=2824.608 E(ANGL)=2492.122 | | E(DIHE)=2949.544 E(IMPR)=235.117 E(VDW )=431.362 E(ELEC)=-19467.887 | | E(HARM)=0.000 E(CDIH)=20.102 E(NCS )=0.000 E(NOE )=74.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=64.510 E(kin)=62.280 temperature=3.463 | | Etotal =90.745 grad(E)=0.371 E(BOND)=39.900 E(ANGL)=49.121 | | E(DIHE)=34.311 E(IMPR)=11.161 E(VDW )=38.914 E(ELEC)=64.581 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=10.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : 0.07098 0.02945 -0.03272 ang. mom. [amu A/ps] : 103855.70229 190793.84761 -74057.30457 kin. ener. [Kcal/mol] : 2.51517 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-1826.861 E(kin)=8639.800 temperature=480.361 | | Etotal =-10466.661 grad(E)=34.649 E(BOND)=2757.643 E(ANGL)=2589.011 | | E(DIHE)=2907.881 E(IMPR)=323.580 E(VDW )=425.117 E(ELEC)=-19559.956 | | E(HARM)=0.000 E(CDIH)=21.345 E(NCS )=0.000 E(NOE )=68.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2260.597 E(kin)=8555.108 temperature=475.652 | | Etotal =-10815.706 grad(E)=34.530 E(BOND)=2743.038 E(ANGL)=2401.961 | | E(DIHE)=2923.641 E(IMPR)=278.906 E(VDW )=349.186 E(ELEC)=-19601.769 | | E(HARM)=0.000 E(CDIH)=16.684 E(NCS )=0.000 E(NOE )=72.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2099.435 E(kin)=8596.176 temperature=477.935 | | Etotal =-10695.612 grad(E)=34.703 E(BOND)=2754.150 E(ANGL)=2469.611 | | E(DIHE)=2927.787 E(IMPR)=285.930 E(VDW )=409.252 E(ELEC)=-19638.830 | | E(HARM)=0.000 E(CDIH)=21.367 E(NCS )=0.000 E(NOE )=75.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.341 E(kin)=46.556 temperature=2.588 | | Etotal =135.979 grad(E)=0.239 E(BOND)=46.614 E(ANGL)=48.621 | | E(DIHE)=11.873 E(IMPR)=9.552 E(VDW )=66.506 E(ELEC)=55.507 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=11.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2291.442 E(kin)=8558.238 temperature=475.826 | | Etotal =-10849.680 grad(E)=34.432 E(BOND)=2709.121 E(ANGL)=2344.446 | | E(DIHE)=2943.006 E(IMPR)=258.624 E(VDW )=419.274 E(ELEC)=-19602.519 | | E(HARM)=0.000 E(CDIH)=22.586 E(NCS )=0.000 E(NOE )=55.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2263.304 E(kin)=8546.092 temperature=475.151 | | Etotal =-10809.396 grad(E)=34.591 E(BOND)=2737.455 E(ANGL)=2403.532 | | E(DIHE)=2927.044 E(IMPR)=267.636 E(VDW )=424.867 E(ELEC)=-19657.135 | | E(HARM)=0.000 E(CDIH)=19.287 E(NCS )=0.000 E(NOE )=67.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.637 E(kin)=53.219 temperature=2.959 | | Etotal =54.687 grad(E)=0.193 E(BOND)=40.551 E(ANGL)=45.919 | | E(DIHE)=6.121 E(IMPR)=11.160 E(VDW )=41.202 E(ELEC)=45.316 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=5.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2181.370 E(kin)=8571.134 temperature=476.543 | | Etotal =-10752.504 grad(E)=34.647 E(BOND)=2745.803 E(ANGL)=2436.571 | | E(DIHE)=2927.416 E(IMPR)=276.783 E(VDW )=417.059 E(ELEC)=-19647.983 | | E(HARM)=0.000 E(CDIH)=20.327 E(NCS )=0.000 E(NOE )=71.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.900 E(kin)=55.919 temperature=3.109 | | Etotal =118.225 grad(E)=0.224 E(BOND)=44.478 E(ANGL)=57.688 | | E(DIHE)=9.453 E(IMPR)=13.841 E(VDW )=55.869 E(ELEC)=51.488 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=9.807 | | 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 718701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2447.612 E(kin)=8577.948 temperature=476.922 | | Etotal =-11025.560 grad(E)=34.517 E(BOND)=2685.797 E(ANGL)=2381.267 | | E(DIHE)=2908.741 E(IMPR)=273.507 E(VDW )=342.901 E(ELEC)=-19691.717 | | E(HARM)=0.000 E(CDIH)=13.108 E(NCS )=0.000 E(NOE )=60.837 | | 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)=-2345.671 E(kin)=8564.277 temperature=476.162 | | Etotal =-10909.948 grad(E)=34.502 E(BOND)=2731.118 E(ANGL)=2347.317 | | E(DIHE)=2926.328 E(IMPR)=262.544 E(VDW )=401.615 E(ELEC)=-19669.040 | | E(HARM)=0.000 E(CDIH)=19.078 E(NCS )=0.000 E(NOE )=71.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.666 E(kin)=39.637 temperature=2.204 | | Etotal =74.703 grad(E)=0.175 E(BOND)=36.059 E(ANGL)=41.577 | | E(DIHE)=11.792 E(IMPR)=6.787 E(VDW )=24.473 E(ELEC)=62.222 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=11.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2236.137 E(kin)=8568.849 temperature=476.416 | | Etotal =-10804.985 grad(E)=34.599 E(BOND)=2740.908 E(ANGL)=2406.820 | | E(DIHE)=2927.053 E(IMPR)=272.037 E(VDW )=411.911 E(ELEC)=-19655.002 | | E(HARM)=0.000 E(CDIH)=19.911 E(NCS )=0.000 E(NOE )=71.377 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.218 E(kin)=51.174 temperature=2.845 | | Etotal =129.178 grad(E)=0.220 E(BOND)=42.429 E(ANGL)=67.565 | | E(DIHE)=10.305 E(IMPR)=13.716 E(VDW )=48.307 E(ELEC)=56.182 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=10.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2306.282 E(kin)=8565.625 temperature=476.237 | | Etotal =-10871.908 grad(E)=34.561 E(BOND)=2704.507 E(ANGL)=2456.139 | | E(DIHE)=2918.823 E(IMPR)=265.834 E(VDW )=382.535 E(ELEC)=-19699.036 | | E(HARM)=0.000 E(CDIH)=22.335 E(NCS )=0.000 E(NOE )=76.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2416.430 E(kin)=8524.859 temperature=473.970 | | Etotal =-10941.289 grad(E)=34.457 E(BOND)=2720.278 E(ANGL)=2397.585 | | E(DIHE)=2915.808 E(IMPR)=259.713 E(VDW )=335.639 E(ELEC)=-19668.644 | | E(HARM)=0.000 E(CDIH)=21.274 E(NCS )=0.000 E(NOE )=77.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.614 E(kin)=44.676 temperature=2.484 | | Etotal =81.596 grad(E)=0.217 E(BOND)=40.392 E(ANGL)=36.726 | | E(DIHE)=12.983 E(IMPR)=8.525 E(VDW )=18.456 E(ELEC)=58.806 | | E(HARM)=0.000 E(CDIH)=3.652 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 200 steps ----------------------------- | E(kin)+E(total)=-2281.210 E(kin)=8557.851 temperature=475.805 | | Etotal =-10839.061 grad(E)=34.563 E(BOND)=2735.750 E(ANGL)=2404.511 | | E(DIHE)=2924.242 E(IMPR)=268.956 E(VDW )=392.843 E(ELEC)=-19658.412 | | E(HARM)=0.000 E(CDIH)=20.252 E(NCS )=0.000 E(NOE )=72.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.902 E(kin)=53.159 temperature=2.956 | | Etotal =132.903 grad(E)=0.228 E(BOND)=42.870 E(ANGL)=61.457 | | E(DIHE)=12.062 E(IMPR)=13.702 E(VDW )=54.093 E(ELEC)=57.156 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=9.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : -0.02948 0.01543 -0.05542 ang. mom. [amu A/ps] :-175522.34853 171827.93537 186035.66208 kin. ener. [Kcal/mol] : 1.50645 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-2705.804 E(kin)=8041.624 temperature=447.103 | | Etotal =-10747.428 grad(E)=34.154 E(BOND)=2654.110 E(ANGL)=2524.683 | | E(DIHE)=2918.823 E(IMPR)=372.167 E(VDW )=382.535 E(ELEC)=-19699.036 | | E(HARM)=0.000 E(CDIH)=22.335 E(NCS )=0.000 E(NOE )=76.956 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 720039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3344.287 E(kin)=8199.867 temperature=455.901 | | Etotal =-11544.154 grad(E)=33.357 E(BOND)=2547.174 E(ANGL)=2215.025 | | E(DIHE)=2889.433 E(IMPR)=290.397 E(VDW )=403.886 E(ELEC)=-19979.107 | | E(HARM)=0.000 E(CDIH)=14.321 E(NCS )=0.000 E(NOE )=74.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3095.852 E(kin)=8176.066 temperature=454.578 | | Etotal =-11271.918 grad(E)=33.450 E(BOND)=2608.301 E(ANGL)=2280.154 | | E(DIHE)=2909.027 E(IMPR)=313.937 E(VDW )=377.675 E(ELEC)=-19854.052 | | E(HARM)=0.000 E(CDIH)=18.530 E(NCS )=0.000 E(NOE )=74.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=198.086 E(kin)=52.543 temperature=2.921 | | Etotal =173.711 grad(E)=0.282 E(BOND)=43.225 E(ANGL)=59.700 | | E(DIHE)=11.166 E(IMPR)=19.016 E(VDW )=15.533 E(ELEC)=90.027 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=6.351 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 720383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3401.178 E(kin)=8094.156 temperature=450.024 | | Etotal =-11495.333 grad(E)=33.350 E(BOND)=2558.837 E(ANGL)=2231.734 | | E(DIHE)=2896.821 E(IMPR)=285.794 E(VDW )=496.657 E(ELEC)=-20058.242 | | E(HARM)=0.000 E(CDIH)=18.753 E(NCS )=0.000 E(NOE )=74.313 | | 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)=-3422.116 E(kin)=8098.211 temperature=450.249 | | Etotal =-11520.326 grad(E)=33.079 E(BOND)=2575.142 E(ANGL)=2212.309 | | E(DIHE)=2910.508 E(IMPR)=292.777 E(VDW )=468.958 E(ELEC)=-20071.143 | | E(HARM)=0.000 E(CDIH)=17.761 E(NCS )=0.000 E(NOE )=73.362 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.551 E(kin)=48.821 temperature=2.714 | | Etotal =47.468 grad(E)=0.290 E(BOND)=37.966 E(ANGL)=35.885 | | E(DIHE)=10.372 E(IMPR)=10.253 E(VDW )=33.170 E(ELEC)=38.358 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=7.362 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3258.984 E(kin)=8137.138 temperature=452.413 | | Etotal =-11396.122 grad(E)=33.264 E(BOND)=2591.722 E(ANGL)=2246.231 | | E(DIHE)=2909.767 E(IMPR)=303.357 E(VDW )=423.316 E(ELEC)=-19962.597 | | E(HARM)=0.000 E(CDIH)=18.145 E(NCS )=0.000 E(NOE )=73.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=215.372 E(kin)=63.934 temperature=3.555 | | Etotal =177.879 grad(E)=0.341 E(BOND)=43.929 E(ANGL)=59.805 | | E(DIHE)=10.801 E(IMPR)=18.582 E(VDW )=52.478 E(ELEC)=128.725 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=6.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3507.218 E(kin)=8175.300 temperature=454.535 | | Etotal =-11682.518 grad(E)=32.633 E(BOND)=2467.372 E(ANGL)=2181.225 | | E(DIHE)=2904.236 E(IMPR)=301.014 E(VDW )=527.659 E(ELEC)=-20157.577 | | E(HARM)=0.000 E(CDIH)=16.133 E(NCS )=0.000 E(NOE )=77.421 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3498.655 E(kin)=8107.692 temperature=450.776 | | Etotal =-11606.347 grad(E)=32.953 E(BOND)=2559.171 E(ANGL)=2198.223 | | E(DIHE)=2909.260 E(IMPR)=288.424 E(VDW )=508.900 E(ELEC)=-20158.926 | | E(HARM)=0.000 E(CDIH)=18.926 E(NCS )=0.000 E(NOE )=69.675 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.720 E(kin)=55.442 temperature=3.082 | | Etotal =58.693 grad(E)=0.355 E(BOND)=47.005 E(ANGL)=42.918 | | E(DIHE)=7.283 E(IMPR)=9.410 E(VDW )=22.693 E(ELEC)=36.943 | | E(HARM)=0.000 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=7.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3338.874 E(kin)=8127.323 temperature=451.868 | | Etotal =-11466.197 grad(E)=33.160 E(BOND)=2580.871 E(ANGL)=2230.229 | | E(DIHE)=2909.598 E(IMPR)=298.380 E(VDW )=451.844 E(ELEC)=-20028.040 | | E(HARM)=0.000 E(CDIH)=18.405 E(NCS )=0.000 E(NOE )=72.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=210.149 E(kin)=62.788 temperature=3.491 | | Etotal =179.062 grad(E)=0.376 E(BOND)=47.523 E(ANGL)=59.250 | | E(DIHE)=9.773 E(IMPR)=17.586 E(VDW )=60.293 E(ELEC)=141.659 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=7.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3485.776 E(kin)=8075.105 temperature=448.965 | | Etotal =-11560.881 grad(E)=32.681 E(BOND)=2509.965 E(ANGL)=2232.967 | | E(DIHE)=2912.604 E(IMPR)=304.111 E(VDW )=382.936 E(ELEC)=-19996.543 | | E(HARM)=0.000 E(CDIH)=19.860 E(NCS )=0.000 E(NOE )=73.220 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3505.788 E(kin)=8087.853 temperature=449.673 | | Etotal =-11593.641 grad(E)=32.895 E(BOND)=2542.727 E(ANGL)=2226.211 | | E(DIHE)=2915.492 E(IMPR)=297.373 E(VDW )=499.376 E(ELEC)=-20168.602 | | E(HARM)=0.000 E(CDIH)=19.861 E(NCS )=0.000 E(NOE )=73.920 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.691 E(kin)=37.674 temperature=2.095 | | Etotal =40.781 grad(E)=0.232 E(BOND)=42.000 E(ANGL)=40.966 | | E(DIHE)=7.407 E(IMPR)=12.247 E(VDW )=77.859 E(ELEC)=98.090 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=8.287 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3380.603 E(kin)=8117.455 temperature=451.319 | | Etotal =-11498.058 grad(E)=33.094 E(BOND)=2571.335 E(ANGL)=2229.224 | | E(DIHE)=2911.072 E(IMPR)=298.128 E(VDW )=463.727 E(ELEC)=-20063.181 | | E(HARM)=0.000 E(CDIH)=18.769 E(NCS )=0.000 E(NOE )=72.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.978 E(kin)=60.031 temperature=3.338 | | Etotal =165.857 grad(E)=0.364 E(BOND)=49.068 E(ANGL)=55.277 | | E(DIHE)=9.585 E(IMPR)=16.421 E(VDW )=68.305 E(ELEC)=145.466 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=7.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : 0.04146 0.07418 0.00399 ang. mom. [amu A/ps] : 32320.36169 386760.68111 176349.57688 kin. ener. [Kcal/mol] : 2.60944 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-3804.765 E(kin)=7616.304 temperature=423.456 | | Etotal =-11421.069 grad(E)=32.402 E(BOND)=2468.960 E(ANGL)=2292.140 | | E(DIHE)=2912.604 E(IMPR)=425.755 E(VDW )=382.936 E(ELEC)=-19996.543 | | E(HARM)=0.000 E(CDIH)=19.860 E(NCS )=0.000 E(NOE )=73.220 | | 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 723091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4342.534 E(kin)=7673.806 temperature=426.653 | | Etotal =-12016.340 grad(E)=32.265 E(BOND)=2466.721 E(ANGL)=2174.993 | | E(DIHE)=2896.648 E(IMPR)=302.855 E(VDW )=436.576 E(ELEC)=-20369.004 | | E(HARM)=0.000 E(CDIH)=10.946 E(NCS )=0.000 E(NOE )=63.925 | | 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)=-4100.674 E(kin)=7713.159 temperature=428.841 | | Etotal =-11813.833 grad(E)=32.120 E(BOND)=2491.317 E(ANGL)=2135.348 | | E(DIHE)=2917.895 E(IMPR)=332.145 E(VDW )=475.755 E(ELEC)=-20252.805 | | E(HARM)=0.000 E(CDIH)=18.021 E(NCS )=0.000 E(NOE )=68.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.528 E(kin)=65.175 temperature=3.624 | | Etotal =153.933 grad(E)=0.410 E(BOND)=39.791 E(ANGL)=50.928 | | E(DIHE)=9.645 E(IMPR)=24.297 E(VDW )=70.718 E(ELEC)=128.279 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=3.958 | | 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 723377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4296.779 E(kin)=7698.564 temperature=428.029 | | Etotal =-11995.343 grad(E)=31.988 E(BOND)=2451.840 E(ANGL)=2109.594 | | E(DIHE)=2907.103 E(IMPR)=322.181 E(VDW )=531.408 E(ELEC)=-20424.999 | | E(HARM)=0.000 E(CDIH)=18.382 E(NCS )=0.000 E(NOE )=89.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4386.644 E(kin)=7637.894 temperature=424.656 | | Etotal =-12024.539 grad(E)=31.830 E(BOND)=2459.927 E(ANGL)=2081.585 | | E(DIHE)=2914.599 E(IMPR)=313.096 E(VDW )=502.372 E(ELEC)=-20383.522 | | E(HARM)=0.000 E(CDIH)=18.987 E(NCS )=0.000 E(NOE )=68.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.416 E(kin)=63.946 temperature=3.555 | | Etotal =95.070 grad(E)=0.250 E(BOND)=34.233 E(ANGL)=42.038 | | E(DIHE)=11.108 E(IMPR)=6.629 E(VDW )=42.334 E(ELEC)=36.286 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=6.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4243.659 E(kin)=7675.527 temperature=426.748 | | Etotal =-11919.186 grad(E)=31.975 E(BOND)=2475.622 E(ANGL)=2108.467 | | E(DIHE)=2916.247 E(IMPR)=322.621 E(VDW )=489.063 E(ELEC)=-20318.164 | | E(HARM)=0.000 E(CDIH)=18.504 E(NCS )=0.000 E(NOE )=68.454 | | 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 100 steps ----------------------- | E(kin)+E(total)=187.514 E(kin)=74.730 temperature=4.155 | | Etotal =165.729 grad(E)=0.369 E(BOND)=40.298 E(ANGL)=53.880 | | E(DIHE)=10.532 E(IMPR)=20.195 E(VDW )=59.781 E(ELEC)=114.708 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=5.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4486.638 E(kin)=7698.338 temperature=428.017 | | Etotal =-12184.976 grad(E)=31.601 E(BOND)=2469.657 E(ANGL)=2012.095 | | E(DIHE)=2894.505 E(IMPR)=320.440 E(VDW )=470.568 E(ELEC)=-20448.943 | | E(HARM)=0.000 E(CDIH)=16.897 E(NCS )=0.000 E(NOE )=79.805 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4405.941 E(kin)=7667.069 temperature=426.278 | | Etotal =-12073.010 grad(E)=31.843 E(BOND)=2467.180 E(ANGL)=2057.370 | | E(DIHE)=2912.155 E(IMPR)=313.806 E(VDW )=534.233 E(ELEC)=-20450.774 | | E(HARM)=0.000 E(CDIH)=17.721 E(NCS )=0.000 E(NOE )=75.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.136 E(kin)=32.990 temperature=1.834 | | Etotal =50.834 grad(E)=0.163 E(BOND)=42.576 E(ANGL)=37.109 | | E(DIHE)=8.303 E(IMPR)=9.076 E(VDW )=45.117 E(ELEC)=38.879 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=12.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4297.753 E(kin)=7672.707 temperature=426.592 | | Etotal =-11970.461 grad(E)=31.931 E(BOND)=2472.808 E(ANGL)=2091.434 | | E(DIHE)=2914.883 E(IMPR)=319.682 E(VDW )=504.120 E(ELEC)=-20362.367 | | E(HARM)=0.000 E(CDIH)=18.243 E(NCS )=0.000 E(NOE )=70.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.039 E(kin)=64.045 temperature=3.561 | | Etotal =156.302 grad(E)=0.322 E(BOND)=41.264 E(ANGL)=54.540 | | E(DIHE)=10.033 E(IMPR)=17.794 E(VDW )=59.282 E(ELEC)=114.820 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=8.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4641.906 E(kin)=7655.568 temperature=425.639 | | Etotal =-12297.475 grad(E)=31.334 E(BOND)=2387.002 E(ANGL)=2048.831 | | E(DIHE)=2905.524 E(IMPR)=324.887 E(VDW )=615.461 E(ELEC)=-20674.781 | | E(HARM)=0.000 E(CDIH)=20.482 E(NCS )=0.000 E(NOE )=75.118 | | 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)=-4532.050 E(kin)=7661.396 temperature=425.963 | | Etotal =-12193.445 grad(E)=31.732 E(BOND)=2452.099 E(ANGL)=2066.368 | | E(DIHE)=2900.501 E(IMPR)=320.926 E(VDW )=526.171 E(ELEC)=-20547.797 | | E(HARM)=0.000 E(CDIH)=17.968 E(NCS )=0.000 E(NOE )=70.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.277 E(kin)=49.227 temperature=2.737 | | Etotal =74.166 grad(E)=0.184 E(BOND)=36.351 E(ANGL)=43.211 | | E(DIHE)=13.340 E(IMPR)=9.035 E(VDW )=38.889 E(ELEC)=98.284 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=6.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4356.327 E(kin)=7669.879 temperature=426.435 | | Etotal =-12026.207 grad(E)=31.881 E(BOND)=2467.631 E(ANGL)=2085.168 | | E(DIHE)=2911.287 E(IMPR)=319.993 E(VDW )=509.633 E(ELEC)=-20408.725 | | E(HARM)=0.000 E(CDIH)=18.175 E(NCS )=0.000 E(NOE )=70.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.706 E(kin)=60.878 temperature=3.385 | | Etotal =170.355 grad(E)=0.306 E(BOND)=41.083 E(ANGL)=53.062 | | E(DIHE)=12.600 E(IMPR)=16.068 E(VDW )=55.723 E(ELEC)=136.930 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=8.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : -0.05435 0.01061 -0.02644 ang. mom. [amu A/ps] : -18862.64615-135484.10628 83613.00022 kin. ener. [Kcal/mol] : 1.35762 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-4979.560 E(kin)=7171.149 temperature=398.706 | | Etotal =-12150.709 grad(E)=31.100 E(BOND)=2343.916 E(ANGL)=2108.728 | | E(DIHE)=2905.524 E(IMPR)=454.842 E(VDW )=615.461 E(ELEC)=-20674.781 | | E(HARM)=0.000 E(CDIH)=20.482 E(NCS )=0.000 E(NOE )=75.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 729970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5280.209 E(kin)=7183.736 temperature=399.406 | | Etotal =-12463.945 grad(E)=31.215 E(BOND)=2356.612 E(ANGL)=1955.422 | | E(DIHE)=2903.695 E(IMPR)=348.660 E(VDW )=569.999 E(ELEC)=-20692.237 | | E(HARM)=0.000 E(CDIH)=17.947 E(NCS )=0.000 E(NOE )=75.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5159.577 E(kin)=7232.371 temperature=402.110 | | Etotal =-12391.949 grad(E)=31.068 E(BOND)=2350.123 E(ANGL)=2035.689 | | E(DIHE)=2893.471 E(IMPR)=371.091 E(VDW )=583.507 E(ELEC)=-20716.394 | | E(HARM)=0.000 E(CDIH)=17.641 E(NCS )=0.000 E(NOE )=72.925 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.454 E(kin)=52.849 temperature=2.938 | | Etotal =118.831 grad(E)=0.362 E(BOND)=46.414 E(ANGL)=45.981 | | E(DIHE)=15.113 E(IMPR)=27.701 E(VDW )=15.511 E(ELEC)=46.139 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=6.268 | | 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 730380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5438.219 E(kin)=7154.041 temperature=397.755 | | Etotal =-12592.260 grad(E)=31.290 E(BOND)=2406.800 E(ANGL)=1979.021 | | E(DIHE)=2884.936 E(IMPR)=316.958 E(VDW )=506.774 E(ELEC)=-20778.242 | | E(HARM)=0.000 E(CDIH)=23.922 E(NCS )=0.000 E(NOE )=67.571 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5323.886 E(kin)=7214.575 temperature=401.120 | | Etotal =-12538.461 grad(E)=30.951 E(BOND)=2339.029 E(ANGL)=1981.551 | | E(DIHE)=2909.231 E(IMPR)=327.393 E(VDW )=590.861 E(ELEC)=-20772.131 | | E(HARM)=0.000 E(CDIH)=16.685 E(NCS )=0.000 E(NOE )=68.920 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.646 E(kin)=52.810 temperature=2.936 | | Etotal =73.746 grad(E)=0.398 E(BOND)=45.614 E(ANGL)=37.697 | | E(DIHE)=14.968 E(IMPR)=15.032 E(VDW )=28.170 E(ELEC)=30.634 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=5.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5241.732 E(kin)=7223.473 temperature=401.615 | | Etotal =-12465.205 grad(E)=31.009 E(BOND)=2344.576 E(ANGL)=2008.620 | | E(DIHE)=2901.351 E(IMPR)=349.242 E(VDW )=587.184 E(ELEC)=-20744.263 | | E(HARM)=0.000 E(CDIH)=17.163 E(NCS )=0.000 E(NOE )=70.922 | | 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 100 steps ----------------------- | E(kin)+E(total)=120.993 E(kin)=53.574 temperature=2.979 | | Etotal =123.069 grad(E)=0.385 E(BOND)=46.349 E(ANGL)=50.004 | | E(DIHE)=16.980 E(IMPR)=31.209 E(VDW )=23.035 E(ELEC)=48.066 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=6.444 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 731818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5542.450 E(kin)=7119.085 temperature=395.811 | | Etotal =-12661.535 grad(E)=31.034 E(BOND)=2384.176 E(ANGL)=1984.924 | | E(DIHE)=2905.652 E(IMPR)=323.503 E(VDW )=684.432 E(ELEC)=-21022.890 | | E(HARM)=0.000 E(CDIH)=16.560 E(NCS )=0.000 E(NOE )=62.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5506.815 E(kin)=7206.074 temperature=400.648 | | Etotal =-12712.890 grad(E)=30.756 E(BOND)=2321.440 E(ANGL)=1958.925 | | E(DIHE)=2897.018 E(IMPR)=320.602 E(VDW )=583.463 E(ELEC)=-20878.157 | | E(HARM)=0.000 E(CDIH)=14.916 E(NCS )=0.000 E(NOE )=68.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.050 E(kin)=42.703 temperature=2.374 | | Etotal =65.191 grad(E)=0.303 E(BOND)=35.591 E(ANGL)=37.185 | | E(DIHE)=7.739 E(IMPR)=10.129 E(VDW )=66.428 E(ELEC)=107.821 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=8.649 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5330.093 E(kin)=7217.674 temperature=401.293 | | Etotal =-12547.767 grad(E)=30.925 E(BOND)=2336.864 E(ANGL)=1992.055 | | E(DIHE)=2899.907 E(IMPR)=339.695 E(VDW )=585.943 E(ELEC)=-20788.894 | | E(HARM)=0.000 E(CDIH)=16.414 E(NCS )=0.000 E(NOE )=70.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.323 E(kin)=50.878 temperature=2.829 | | Etotal =158.577 grad(E)=0.379 E(BOND)=44.422 E(ANGL)=51.736 | | E(DIHE)=14.708 E(IMPR)=29.425 E(VDW )=42.752 E(ELEC)=96.950 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=7.316 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 734024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5472.537 E(kin)=7258.517 temperature=403.563 | | Etotal =-12731.054 grad(E)=30.696 E(BOND)=2340.311 E(ANGL)=1952.304 | | E(DIHE)=2901.669 E(IMPR)=328.687 E(VDW )=619.300 E(ELEC)=-20960.503 | | E(HARM)=0.000 E(CDIH)=10.225 E(NCS )=0.000 E(NOE )=76.953 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5474.925 E(kin)=7188.808 temperature=399.688 | | Etotal =-12663.733 grad(E)=30.743 E(BOND)=2328.854 E(ANGL)=1948.556 | | E(DIHE)=2899.725 E(IMPR)=316.445 E(VDW )=689.368 E(ELEC)=-20932.430 | | E(HARM)=0.000 E(CDIH)=13.452 E(NCS )=0.000 E(NOE )=72.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.204 E(kin)=47.763 temperature=2.656 | | Etotal =55.850 grad(E)=0.289 E(BOND)=32.846 E(ANGL)=38.933 | | E(DIHE)=9.011 E(IMPR)=11.991 E(VDW )=60.575 E(ELEC)=75.435 | | E(HARM)=0.000 E(CDIH)=4.514 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 200 steps ----------------------------- | E(kin)+E(total)=-5366.301 E(kin)=7210.457 temperature=400.891 | | Etotal =-12576.758 grad(E)=30.880 E(BOND)=2334.861 E(ANGL)=1981.180 | | E(DIHE)=2899.861 E(IMPR)=333.883 E(VDW )=611.800 E(ELEC)=-20824.778 | | E(HARM)=0.000 E(CDIH)=15.673 E(NCS )=0.000 E(NOE )=70.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.173 E(kin)=51.652 temperature=2.872 | | Etotal =148.867 grad(E)=0.367 E(BOND)=41.973 E(ANGL)=52.357 | | E(DIHE)=13.511 E(IMPR)=28.047 E(VDW )=65.527 E(ELEC)=111.063 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=6.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : -0.03294 0.03025 -0.03527 ang. mom. [amu A/ps] : 264818.83990 410577.80471-119539.02254 kin. ener. [Kcal/mol] : 1.16966 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-5800.148 E(kin)=6784.427 temperature=377.205 | | Etotal =-12584.575 grad(E)=30.572 E(BOND)=2300.472 E(ANGL)=2007.146 | | E(DIHE)=2901.669 E(IMPR)=460.163 E(VDW )=619.300 E(ELEC)=-20960.503 | | E(HARM)=0.000 E(CDIH)=10.225 E(NCS )=0.000 E(NOE )=76.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6249.217 E(kin)=6732.589 temperature=374.322 | | Etotal =-12981.806 grad(E)=30.379 E(BOND)=2302.730 E(ANGL)=1910.370 | | E(DIHE)=2910.063 E(IMPR)=344.275 E(VDW )=580.523 E(ELEC)=-21098.785 | | E(HARM)=0.000 E(CDIH)=13.864 E(NCS )=0.000 E(NOE )=55.154 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6079.270 E(kin)=6799.517 temperature=378.044 | | Etotal =-12878.787 grad(E)=30.303 E(BOND)=2295.595 E(ANGL)=1898.437 | | E(DIHE)=2892.712 E(IMPR)=357.807 E(VDW )=606.044 E(ELEC)=-21016.745 | | E(HARM)=0.000 E(CDIH)=13.992 E(NCS )=0.000 E(NOE )=73.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.222 E(kin)=52.781 temperature=2.935 | | Etotal =129.056 grad(E)=0.294 E(BOND)=43.182 E(ANGL)=44.681 | | E(DIHE)=13.367 E(IMPR)=32.210 E(VDW )=16.279 E(ELEC)=50.705 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=9.232 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6423.801 E(kin)=6726.266 temperature=373.971 | | Etotal =-13150.067 grad(E)=30.237 E(BOND)=2313.105 E(ANGL)=1863.817 | | E(DIHE)=2905.019 E(IMPR)=334.993 E(VDW )=638.301 E(ELEC)=-21283.742 | | E(HARM)=0.000 E(CDIH)=12.267 E(NCS )=0.000 E(NOE )=66.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6349.456 E(kin)=6766.825 temperature=376.226 | | Etotal =-13116.281 grad(E)=29.989 E(BOND)=2261.869 E(ANGL)=1870.529 | | E(DIHE)=2916.973 E(IMPR)=331.115 E(VDW )=585.271 E(ELEC)=-21158.078 | | E(HARM)=0.000 E(CDIH)=12.699 E(NCS )=0.000 E(NOE )=63.341 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.626 E(kin)=33.335 temperature=1.853 | | Etotal =61.977 grad(E)=0.273 E(BOND)=31.284 E(ANGL)=32.030 | | E(DIHE)=9.227 E(IMPR)=9.233 E(VDW )=37.530 E(ELEC)=74.917 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=5.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6214.363 E(kin)=6783.171 temperature=377.135 | | Etotal =-12997.534 grad(E)=30.146 E(BOND)=2278.732 E(ANGL)=1884.483 | | E(DIHE)=2904.842 E(IMPR)=344.461 E(VDW )=595.657 E(ELEC)=-21087.411 | | E(HARM)=0.000 E(CDIH)=13.345 E(NCS )=0.000 E(NOE )=68.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.935 E(kin)=47.071 temperature=2.617 | | Etotal =156.042 grad(E)=0.324 E(BOND)=41.304 E(ANGL)=41.302 | | E(DIHE)=16.705 E(IMPR)=27.194 E(VDW )=30.735 E(ELEC)=95.318 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=9.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6554.650 E(kin)=6741.120 temperature=374.797 | | Etotal =-13295.770 grad(E)=29.881 E(BOND)=2241.645 E(ANGL)=1821.386 | | E(DIHE)=2895.499 E(IMPR)=315.419 E(VDW )=705.700 E(ELEC)=-21364.406 | | E(HARM)=0.000 E(CDIH)=11.550 E(NCS )=0.000 E(NOE )=77.438 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6515.671 E(kin)=6760.806 temperature=375.891 | | Etotal =-13276.477 grad(E)=29.792 E(BOND)=2250.351 E(ANGL)=1826.202 | | E(DIHE)=2904.257 E(IMPR)=332.429 E(VDW )=669.189 E(ELEC)=-21348.633 | | E(HARM)=0.000 E(CDIH)=15.579 E(NCS )=0.000 E(NOE )=74.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.858 E(kin)=42.503 temperature=2.363 | | Etotal =57.432 grad(E)=0.313 E(BOND)=33.351 E(ANGL)=24.626 | | E(DIHE)=8.263 E(IMPR)=12.434 E(VDW )=25.369 E(ELEC)=65.184 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=8.841 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6314.799 E(kin)=6775.716 temperature=376.720 | | Etotal =-13090.515 grad(E)=30.028 E(BOND)=2269.272 E(ANGL)=1865.056 | | E(DIHE)=2904.647 E(IMPR)=340.450 E(VDW )=620.168 E(ELEC)=-21174.485 | | E(HARM)=0.000 E(CDIH)=14.090 E(NCS )=0.000 E(NOE )=70.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=202.749 E(kin)=46.802 temperature=2.602 | | Etotal =186.073 grad(E)=0.361 E(BOND)=41.075 E(ANGL)=45.762 | | E(DIHE)=14.452 E(IMPR)=24.014 E(VDW )=45.231 E(ELEC)=150.456 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=9.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6647.799 E(kin)=6720.671 temperature=373.660 | | Etotal =-13368.470 grad(E)=29.836 E(BOND)=2220.055 E(ANGL)=1802.808 | | E(DIHE)=2921.625 E(IMPR)=347.023 E(VDW )=652.917 E(ELEC)=-21387.528 | | E(HARM)=0.000 E(CDIH)=13.575 E(NCS )=0.000 E(NOE )=61.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6592.073 E(kin)=6755.149 temperature=375.577 | | Etotal =-13347.222 grad(E)=29.742 E(BOND)=2250.915 E(ANGL)=1825.229 | | E(DIHE)=2903.905 E(IMPR)=335.244 E(VDW )=692.454 E(ELEC)=-21435.916 | | E(HARM)=0.000 E(CDIH)=13.877 E(NCS )=0.000 E(NOE )=67.070 | | 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)=38.794 E(kin)=41.646 temperature=2.315 | | Etotal =55.351 grad(E)=0.183 E(BOND)=32.029 E(ANGL)=23.640 | | E(DIHE)=7.569 E(IMPR)=8.175 E(VDW )=31.892 E(ELEC)=41.599 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=6.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6384.118 E(kin)=6770.574 temperature=376.434 | | Etotal =-13154.692 grad(E)=29.956 E(BOND)=2264.683 E(ANGL)=1855.099 | | E(DIHE)=2904.462 E(IMPR)=339.149 E(VDW )=638.239 E(ELEC)=-21239.843 | | E(HARM)=0.000 E(CDIH)=14.037 E(NCS )=0.000 E(NOE )=69.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=213.593 E(kin)=46.430 temperature=2.581 | | Etotal =197.710 grad(E)=0.348 E(BOND)=39.812 E(ANGL)=44.808 | | E(DIHE)=13.080 E(IMPR)=21.315 E(VDW )=52.615 E(ELEC)=173.854 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=8.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : 0.04283 0.06065 -0.00600 ang. mom. [amu A/ps] : 107696.90764 183248.31078 78046.41062 kin. ener. [Kcal/mol] : 2.00067 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-6955.216 E(kin)=6259.329 temperature=348.010 | | Etotal =-13214.545 grad(E)=29.786 E(BOND)=2182.760 E(ANGL)=1855.218 | | E(DIHE)=2921.625 E(IMPR)=485.833 E(VDW )=652.917 E(ELEC)=-21387.528 | | E(HARM)=0.000 E(CDIH)=13.575 E(NCS )=0.000 E(NOE )=61.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7394.602 E(kin)=6315.508 temperature=351.133 | | Etotal =-13710.109 grad(E)=29.580 E(BOND)=2165.409 E(ANGL)=1756.655 | | E(DIHE)=2890.571 E(IMPR)=306.012 E(VDW )=746.456 E(ELEC)=-21658.975 | | E(HARM)=0.000 E(CDIH)=10.247 E(NCS )=0.000 E(NOE )=73.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7221.230 E(kin)=6351.312 temperature=353.124 | | Etotal =-13572.542 grad(E)=29.393 E(BOND)=2198.434 E(ANGL)=1752.309 | | E(DIHE)=2902.256 E(IMPR)=365.729 E(VDW )=673.484 E(ELEC)=-21547.842 | | E(HARM)=0.000 E(CDIH)=12.707 E(NCS )=0.000 E(NOE )=70.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.810 E(kin)=41.072 temperature=2.284 | | Etotal =127.371 grad(E)=0.281 E(BOND)=38.681 E(ANGL)=35.747 | | E(DIHE)=14.605 E(IMPR)=36.357 E(VDW )=33.064 E(ELEC)=56.167 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=4.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7588.824 E(kin)=6305.915 temperature=350.600 | | Etotal =-13894.739 grad(E)=28.971 E(BOND)=2125.145 E(ANGL)=1766.043 | | E(DIHE)=2928.684 E(IMPR)=347.023 E(VDW )=747.031 E(ELEC)=-21895.451 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=76.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7511.829 E(kin)=6317.711 temperature=351.256 | | Etotal =-13829.540 grad(E)=29.002 E(BOND)=2169.741 E(ANGL)=1706.022 | | E(DIHE)=2904.526 E(IMPR)=339.767 E(VDW )=788.941 E(ELEC)=-21826.688 | | E(HARM)=0.000 E(CDIH)=13.073 E(NCS )=0.000 E(NOE )=75.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.709 E(kin)=35.106 temperature=1.952 | | Etotal =55.210 grad(E)=0.280 E(BOND)=30.441 E(ANGL)=33.118 | | E(DIHE)=13.497 E(IMPR)=15.979 E(VDW )=32.114 E(ELEC)=55.926 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=8.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7366.529 E(kin)=6334.511 temperature=352.190 | | Etotal =-13701.041 grad(E)=29.198 E(BOND)=2184.088 E(ANGL)=1729.166 | | E(DIHE)=2903.391 E(IMPR)=352.748 E(VDW )=731.213 E(ELEC)=-21687.265 | | E(HARM)=0.000 E(CDIH)=12.890 E(NCS )=0.000 E(NOE )=72.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.402 E(kin)=41.736 temperature=2.320 | | Etotal =161.703 grad(E)=0.342 E(BOND)=37.646 E(ANGL)=41.508 | | E(DIHE)=14.108 E(IMPR)=30.937 E(VDW )=66.294 E(ELEC)=150.267 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=7.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7673.245 E(kin)=6360.095 temperature=353.612 | | Etotal =-14033.339 grad(E)=28.695 E(BOND)=2165.021 E(ANGL)=1684.060 | | E(DIHE)=2892.470 E(IMPR)=325.602 E(VDW )=780.519 E(ELEC)=-21959.516 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=71.778 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7613.041 E(kin)=6306.611 temperature=350.639 | | Etotal =-13919.652 grad(E)=28.903 E(BOND)=2158.312 E(ANGL)=1716.068 | | E(DIHE)=2904.351 E(IMPR)=322.817 E(VDW )=816.016 E(ELEC)=-21920.369 | | E(HARM)=0.000 E(CDIH)=12.492 E(NCS )=0.000 E(NOE )=70.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.392 E(kin)=37.172 temperature=2.067 | | Etotal =47.878 grad(E)=0.149 E(BOND)=45.261 E(ANGL)=25.398 | | E(DIHE)=15.691 E(IMPR)=11.352 E(VDW )=43.633 E(ELEC)=37.165 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=4.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7448.700 E(kin)=6325.211 temperature=351.673 | | Etotal =-13773.911 grad(E)=29.099 E(BOND)=2175.496 E(ANGL)=1724.800 | | E(DIHE)=2903.711 E(IMPR)=342.771 E(VDW )=759.480 E(ELEC)=-21764.966 | | E(HARM)=0.000 E(CDIH)=12.757 E(NCS )=0.000 E(NOE )=72.040 | | 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 150 steps ----------------------- | E(kin)+E(total)=188.190 E(kin)=42.365 temperature=2.355 | | Etotal =169.753 grad(E)=0.324 E(BOND)=42.135 E(ANGL)=37.440 | | E(DIHE)=14.662 E(IMPR)=29.666 E(VDW )=71.851 E(ELEC)=166.099 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=6.747 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 739976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7667.931 E(kin)=6299.426 temperature=350.239 | | Etotal =-13967.357 grad(E)=28.925 E(BOND)=2259.529 E(ANGL)=1733.630 | | E(DIHE)=2874.243 E(IMPR)=321.210 E(VDW )=857.057 E(ELEC)=-22084.521 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=62.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7664.838 E(kin)=6293.594 temperature=349.915 | | Etotal =-13958.432 grad(E)=28.878 E(BOND)=2159.660 E(ANGL)=1704.456 | | E(DIHE)=2891.914 E(IMPR)=332.710 E(VDW )=812.530 E(ELEC)=-21943.290 | | E(HARM)=0.000 E(CDIH)=11.920 E(NCS )=0.000 E(NOE )=71.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.399 E(kin)=46.440 temperature=2.582 | | Etotal =50.159 grad(E)=0.205 E(BOND)=49.357 E(ANGL)=29.299 | | E(DIHE)=11.903 E(IMPR)=11.704 E(VDW )=36.654 E(ELEC)=55.392 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=5.288 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7502.734 E(kin)=6317.307 temperature=351.233 | | Etotal =-13820.041 grad(E)=29.044 E(BOND)=2171.537 E(ANGL)=1719.714 | | E(DIHE)=2900.762 E(IMPR)=340.256 E(VDW )=772.743 E(ELEC)=-21809.547 | | E(HARM)=0.000 E(CDIH)=12.548 E(NCS )=0.000 E(NOE )=71.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.474 E(kin)=45.527 temperature=2.531 | | Etotal =169.189 grad(E)=0.313 E(BOND)=44.582 E(ANGL)=36.654 | | E(DIHE)=14.924 E(IMPR)=26.708 E(VDW )=68.815 E(ELEC)=165.593 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=6.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : -0.00279 0.02155 0.00745 ang. mom. [amu A/ps] : 23234.08097-221011.24226-426142.42601 kin. ener. [Kcal/mol] : 0.19022 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-8044.444 E(kin)=5780.021 temperature=321.361 | | Etotal =-13824.465 grad(E)=28.919 E(BOND)=2221.801 E(ANGL)=1785.766 | | E(DIHE)=2874.243 E(IMPR)=449.694 E(VDW )=857.057 E(ELEC)=-22084.521 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=62.917 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8521.586 E(kin)=5858.859 temperature=325.744 | | Etotal =-14380.445 grad(E)=27.971 E(BOND)=2121.059 E(ANGL)=1601.065 | | E(DIHE)=2895.964 E(IMPR)=304.314 E(VDW )=773.975 E(ELEC)=-22153.185 | | E(HARM)=0.000 E(CDIH)=11.785 E(NCS )=0.000 E(NOE )=64.578 | | 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)=-8323.862 E(kin)=5905.556 temperature=328.341 | | Etotal =-14229.418 grad(E)=28.158 E(BOND)=2084.429 E(ANGL)=1610.684 | | E(DIHE)=2904.533 E(IMPR)=330.445 E(VDW )=795.028 E(ELEC)=-22033.907 | | E(HARM)=0.000 E(CDIH)=12.335 E(NCS )=0.000 E(NOE )=67.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.598 E(kin)=46.640 temperature=2.593 | | Etotal =133.679 grad(E)=0.272 E(BOND)=38.218 E(ANGL)=46.851 | | E(DIHE)=13.593 E(IMPR)=31.890 E(VDW )=20.420 E(ELEC)=56.826 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=3.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8636.554 E(kin)=5773.916 temperature=321.022 | | Etotal =-14410.471 grad(E)=28.066 E(BOND)=2082.728 E(ANGL)=1648.635 | | E(DIHE)=2913.398 E(IMPR)=309.177 E(VDW )=793.488 E(ELEC)=-22232.613 | | E(HARM)=0.000 E(CDIH)=10.761 E(NCS )=0.000 E(NOE )=63.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8603.586 E(kin)=5857.566 temperature=325.672 | | Etotal =-14461.152 grad(E)=27.817 E(BOND)=2046.071 E(ANGL)=1592.958 | | E(DIHE)=2895.788 E(IMPR)=308.845 E(VDW )=740.729 E(ELEC)=-22126.665 | | E(HARM)=0.000 E(CDIH)=12.760 E(NCS )=0.000 E(NOE )=68.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.716 E(kin)=39.452 temperature=2.193 | | Etotal =43.991 grad(E)=0.194 E(BOND)=50.173 E(ANGL)=31.145 | | E(DIHE)=6.672 E(IMPR)=10.041 E(VDW )=21.124 E(ELEC)=55.330 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=8.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8463.724 E(kin)=5881.561 temperature=327.007 | | Etotal =-14345.285 grad(E)=27.987 E(BOND)=2065.250 E(ANGL)=1601.821 | | E(DIHE)=2900.161 E(IMPR)=319.645 E(VDW )=767.878 E(ELEC)=-22080.286 | | E(HARM)=0.000 E(CDIH)=12.547 E(NCS )=0.000 E(NOE )=67.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.229 E(kin)=49.413 temperature=2.747 | | Etotal =152.734 grad(E)=0.291 E(BOND)=48.547 E(ANGL)=40.756 | | E(DIHE)=11.565 E(IMPR)=25.991 E(VDW )=34.187 E(ELEC)=72.775 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=6.243 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8726.043 E(kin)=5843.485 temperature=324.890 | | Etotal =-14569.528 grad(E)=27.809 E(BOND)=2071.033 E(ANGL)=1512.586 | | E(DIHE)=2917.780 E(IMPR)=294.158 E(VDW )=828.623 E(ELEC)=-22282.464 | | E(HARM)=0.000 E(CDIH)=9.881 E(NCS )=0.000 E(NOE )=78.876 | | 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)=-8662.176 E(kin)=5858.477 temperature=325.723 | | Etotal =-14520.653 grad(E)=27.723 E(BOND)=2048.956 E(ANGL)=1575.610 | | E(DIHE)=2908.656 E(IMPR)=296.656 E(VDW )=844.434 E(ELEC)=-22280.825 | | E(HARM)=0.000 E(CDIH)=10.984 E(NCS )=0.000 E(NOE )=74.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.095 E(kin)=34.584 temperature=1.923 | | Etotal =58.681 grad(E)=0.242 E(BOND)=46.444 E(ANGL)=34.652 | | E(DIHE)=9.905 E(IMPR)=12.088 E(VDW )=31.970 E(ELEC)=67.983 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=8.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8529.875 E(kin)=5873.866 temperature=326.579 | | Etotal =-14403.741 grad(E)=27.899 E(BOND)=2059.819 E(ANGL)=1593.084 | | E(DIHE)=2902.993 E(IMPR)=311.982 E(VDW )=793.397 E(ELEC)=-22147.132 | | E(HARM)=0.000 E(CDIH)=12.026 E(NCS )=0.000 E(NOE )=70.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.506 E(kin)=46.313 temperature=2.575 | | Etotal =153.408 grad(E)=0.303 E(BOND)=48.469 E(ANGL)=40.747 | | E(DIHE)=11.744 E(IMPR)=24.829 E(VDW )=49.216 E(ELEC)=118.356 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=7.907 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8695.811 E(kin)=5844.182 temperature=324.928 | | Etotal =-14539.994 grad(E)=27.753 E(BOND)=2021.846 E(ANGL)=1611.991 | | E(DIHE)=2893.397 E(IMPR)=299.598 E(VDW )=877.668 E(ELEC)=-22314.433 | | E(HARM)=0.000 E(CDIH)=10.142 E(NCS )=0.000 E(NOE )=59.797 | | 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)=-8736.821 E(kin)=5841.494 temperature=324.779 | | Etotal =-14578.314 grad(E)=27.611 E(BOND)=2040.600 E(ANGL)=1565.904 | | E(DIHE)=2915.104 E(IMPR)=299.915 E(VDW )=851.738 E(ELEC)=-22328.317 | | E(HARM)=0.000 E(CDIH)=11.596 E(NCS )=0.000 E(NOE )=65.146 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.131 E(kin)=29.757 temperature=1.654 | | Etotal =40.530 grad(E)=0.163 E(BOND)=39.299 E(ANGL)=36.478 | | E(DIHE)=10.301 E(IMPR)=8.183 E(VDW )=13.872 E(ELEC)=48.688 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=10.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8581.611 E(kin)=5865.773 temperature=326.129 | | Etotal =-14447.384 grad(E)=27.827 E(BOND)=2055.014 E(ANGL)=1586.289 | | E(DIHE)=2906.021 E(IMPR)=308.965 E(VDW )=807.982 E(ELEC)=-22192.428 | | E(HARM)=0.000 E(CDIH)=11.919 E(NCS )=0.000 E(NOE )=68.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.477 E(kin)=45.017 temperature=2.503 | | Etotal =154.192 grad(E)=0.301 E(BOND)=47.088 E(ANGL)=41.430 | | E(DIHE)=12.548 E(IMPR)=22.504 E(VDW )=50.030 E(ELEC)=131.355 | | E(HARM)=0.000 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=8.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : -0.02551 -0.00128 -0.00176 ang. mom. [amu A/ps] :-114450.24253-206254.16230 217205.92956 kin. ener. [Kcal/mol] : 0.23640 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-9022.306 E(kin)=5384.699 temperature=299.382 | | Etotal =-14407.005 grad(E)=27.869 E(BOND)=1987.339 E(ANGL)=1662.247 | | E(DIHE)=2893.397 E(IMPR)=416.838 E(VDW )=877.668 E(ELEC)=-22314.433 | | E(HARM)=0.000 E(CDIH)=10.142 E(NCS )=0.000 E(NOE )=59.797 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9545.661 E(kin)=5426.744 temperature=301.719 | | Etotal =-14972.405 grad(E)=27.047 E(BOND)=1959.241 E(ANGL)=1456.136 | | E(DIHE)=2898.612 E(IMPR)=293.965 E(VDW )=959.649 E(ELEC)=-22619.771 | | E(HARM)=0.000 E(CDIH)=13.955 E(NCS )=0.000 E(NOE )=65.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9342.622 E(kin)=5460.519 temperature=303.597 | | Etotal =-14803.142 grad(E)=27.299 E(BOND)=1979.448 E(ANGL)=1532.314 | | E(DIHE)=2902.073 E(IMPR)=305.789 E(VDW )=873.889 E(ELEC)=-22476.544 | | E(HARM)=0.000 E(CDIH)=14.102 E(NCS )=0.000 E(NOE )=65.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.633 E(kin)=46.053 temperature=2.560 | | Etotal =138.085 grad(E)=0.336 E(BOND)=31.478 E(ANGL)=54.069 | | E(DIHE)=6.031 E(IMPR)=29.451 E(VDW )=36.846 E(ELEC)=88.307 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=7.681 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9724.475 E(kin)=5383.310 temperature=299.304 | | Etotal =-15107.785 grad(E)=27.138 E(BOND)=1967.686 E(ANGL)=1544.384 | | E(DIHE)=2916.726 E(IMPR)=290.137 E(VDW )=926.215 E(ELEC)=-22835.500 | | E(HARM)=0.000 E(CDIH)=18.326 E(NCS )=0.000 E(NOE )=64.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9649.093 E(kin)=5417.256 temperature=301.192 | | Etotal =-15066.349 grad(E)=26.916 E(BOND)=1944.218 E(ANGL)=1496.823 | | E(DIHE)=2909.483 E(IMPR)=285.500 E(VDW )=926.273 E(ELEC)=-22712.980 | | E(HARM)=0.000 E(CDIH)=16.692 E(NCS )=0.000 E(NOE )=67.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.055 E(kin)=31.600 temperature=1.757 | | Etotal =59.791 grad(E)=0.241 E(BOND)=29.237 E(ANGL)=29.538 | | E(DIHE)=8.454 E(IMPR)=13.986 E(VDW )=32.100 E(ELEC)=59.285 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=5.316 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9495.858 E(kin)=5438.888 temperature=302.395 | | Etotal =-14934.745 grad(E)=27.108 E(BOND)=1961.833 E(ANGL)=1514.568 | | E(DIHE)=2905.778 E(IMPR)=295.644 E(VDW )=900.081 E(ELEC)=-22594.762 | | E(HARM)=0.000 E(CDIH)=15.397 E(NCS )=0.000 E(NOE )=66.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.962 E(kin)=45.029 temperature=2.504 | | Etotal =169.236 grad(E)=0.350 E(BOND)=35.116 E(ANGL)=47.041 | | E(DIHE)=8.225 E(IMPR)=25.187 E(VDW )=43.359 E(ELEC)=140.114 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=6.670 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9775.971 E(kin)=5420.295 temperature=301.361 | | Etotal =-15196.266 grad(E)=26.851 E(BOND)=1932.863 E(ANGL)=1501.562 | | E(DIHE)=2921.649 E(IMPR)=291.378 E(VDW )=924.679 E(ELEC)=-22835.453 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=60.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9767.726 E(kin)=5403.510 temperature=300.428 | | Etotal =-15171.236 grad(E)=26.740 E(BOND)=1924.799 E(ANGL)=1509.108 | | E(DIHE)=2909.467 E(IMPR)=289.798 E(VDW )=930.335 E(ELEC)=-22809.339 | | E(HARM)=0.000 E(CDIH)=11.714 E(NCS )=0.000 E(NOE )=62.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.086 E(kin)=37.873 temperature=2.106 | | Etotal =38.750 grad(E)=0.245 E(BOND)=32.673 E(ANGL)=23.601 | | E(DIHE)=6.055 E(IMPR)=6.941 E(VDW )=31.045 E(ELEC)=33.455 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=3.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9586.481 E(kin)=5427.095 temperature=301.739 | | Etotal =-15013.576 grad(E)=26.985 E(BOND)=1949.488 E(ANGL)=1512.748 | | E(DIHE)=2907.007 E(IMPR)=293.695 E(VDW )=910.166 E(ELEC)=-22666.288 | | E(HARM)=0.000 E(CDIH)=14.169 E(NCS )=0.000 E(NOE )=65.438 | | 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)=204.727 E(kin)=45.913 temperature=2.553 | | Etotal =178.949 grad(E)=0.363 E(BOND)=38.506 E(ANGL)=40.836 | | E(DIHE)=7.768 E(IMPR)=21.133 E(VDW )=42.167 E(ELEC)=153.925 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=6.013 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9852.067 E(kin)=5354.834 temperature=297.721 | | Etotal =-15206.901 grad(E)=27.003 E(BOND)=1990.952 E(ANGL)=1497.060 | | E(DIHE)=2892.813 E(IMPR)=319.648 E(VDW )=1008.658 E(ELEC)=-22991.834 | | E(HARM)=0.000 E(CDIH)=15.108 E(NCS )=0.000 E(NOE )=60.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9834.729 E(kin)=5404.116 temperature=300.461 | | Etotal =-15238.845 grad(E)=26.671 E(BOND)=1917.777 E(ANGL)=1495.391 | | E(DIHE)=2898.054 E(IMPR)=291.723 E(VDW )=981.525 E(ELEC)=-22904.287 | | E(HARM)=0.000 E(CDIH)=13.206 E(NCS )=0.000 E(NOE )=67.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.683 E(kin)=34.804 temperature=1.935 | | Etotal =48.405 grad(E)=0.149 E(BOND)=26.075 E(ANGL)=24.314 | | E(DIHE)=12.591 E(IMPR)=11.832 E(VDW )=29.454 E(ELEC)=67.018 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=3.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9648.543 E(kin)=5421.350 temperature=301.419 | | Etotal =-15069.893 grad(E)=26.907 E(BOND)=1941.560 E(ANGL)=1508.409 | | E(DIHE)=2904.769 E(IMPR)=293.202 E(VDW )=928.005 E(ELEC)=-22725.788 | | E(HARM)=0.000 E(CDIH)=13.928 E(NCS )=0.000 E(NOE )=66.020 | | 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 200 steps ----------------------- | E(kin)+E(total)=208.336 E(kin)=44.529 temperature=2.476 | | Etotal =184.710 grad(E)=0.350 E(BOND)=38.348 E(ANGL)=38.144 | | E(DIHE)=9.996 E(IMPR)=19.253 E(VDW )=50.052 E(ELEC)=171.794 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=5.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : 0.02413 0.00631 -0.00173 ang. mom. [amu A/ps] : -75082.49391-211636.77822 179576.31503 kin. ener. [Kcal/mol] : 0.22533 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-10264.302 E(kin)=4831.064 temperature=268.600 | | Etotal =-15095.366 grad(E)=27.269 E(BOND)=1956.940 E(ANGL)=1543.307 | | E(DIHE)=2892.813 E(IMPR)=418.947 E(VDW )=1008.658 E(ELEC)=-22991.834 | | E(HARM)=0.000 E(CDIH)=15.108 E(NCS )=0.000 E(NOE )=60.695 | | 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 753981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10653.836 E(kin)=4982.215 temperature=277.004 | | Etotal =-15636.050 grad(E)=26.165 E(BOND)=1865.571 E(ANGL)=1408.070 | | E(DIHE)=2909.247 E(IMPR)=273.271 E(VDW )=989.862 E(ELEC)=-23165.292 | | E(HARM)=0.000 E(CDIH)=12.352 E(NCS )=0.000 E(NOE )=70.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10500.451 E(kin)=4996.852 temperature=277.818 | | Etotal =-15497.302 grad(E)=26.182 E(BOND)=1888.064 E(ANGL)=1418.914 | | E(DIHE)=2907.883 E(IMPR)=288.843 E(VDW )=943.576 E(ELEC)=-23024.874 | | E(HARM)=0.000 E(CDIH)=12.369 E(NCS )=0.000 E(NOE )=67.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.537 E(kin)=43.620 temperature=2.425 | | Etotal =105.004 grad(E)=0.336 E(BOND)=30.859 E(ANGL)=34.542 | | E(DIHE)=8.522 E(IMPR)=23.698 E(VDW )=22.755 E(ELEC)=56.505 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=5.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10874.259 E(kin)=4952.843 temperature=275.371 | | Etotal =-15827.102 grad(E)=25.653 E(BOND)=1853.560 E(ANGL)=1425.127 | | E(DIHE)=2923.019 E(IMPR)=280.779 E(VDW )=1012.035 E(ELEC)=-23400.212 | | E(HARM)=0.000 E(CDIH)=7.941 E(NCS )=0.000 E(NOE )=70.649 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10772.241 E(kin)=4971.668 temperature=276.418 | | Etotal =-15743.909 grad(E)=25.823 E(BOND)=1857.304 E(ANGL)=1391.833 | | E(DIHE)=2926.093 E(IMPR)=281.426 E(VDW )=1032.590 E(ELEC)=-23305.816 | | E(HARM)=0.000 E(CDIH)=11.355 E(NCS )=0.000 E(NOE )=61.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.044 E(kin)=31.405 temperature=1.746 | | Etotal =61.806 grad(E)=0.310 E(BOND)=19.987 E(ANGL)=30.266 | | E(DIHE)=6.010 E(IMPR)=10.415 E(VDW )=17.351 E(ELEC)=67.374 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=4.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10636.346 E(kin)=4984.260 temperature=277.118 | | Etotal =-15620.605 grad(E)=26.003 E(BOND)=1872.684 E(ANGL)=1405.373 | | E(DIHE)=2916.988 E(IMPR)=285.135 E(VDW )=988.083 E(ELEC)=-23165.345 | | E(HARM)=0.000 E(CDIH)=11.862 E(NCS )=0.000 E(NOE )=64.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.815 E(kin)=40.038 temperature=2.226 | | Etotal =150.421 grad(E)=0.370 E(BOND)=30.206 E(ANGL)=35.184 | | E(DIHE)=11.716 E(IMPR)=18.676 E(VDW )=48.891 E(ELEC)=153.617 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=6.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10927.570 E(kin)=4949.972 temperature=275.211 | | Etotal =-15877.542 grad(E)=25.498 E(BOND)=1874.352 E(ANGL)=1293.216 | | E(DIHE)=2907.116 E(IMPR)=279.237 E(VDW )=1127.254 E(ELEC)=-23441.194 | | E(HARM)=0.000 E(CDIH)=9.828 E(NCS )=0.000 E(NOE )=72.649 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10918.967 E(kin)=4951.945 temperature=275.321 | | Etotal =-15870.912 grad(E)=25.627 E(BOND)=1842.244 E(ANGL)=1363.216 | | E(DIHE)=2910.310 E(IMPR)=276.815 E(VDW )=1068.201 E(ELEC)=-23413.934 | | E(HARM)=0.000 E(CDIH)=11.528 E(NCS )=0.000 E(NOE )=70.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.865 E(kin)=26.840 temperature=1.492 | | Etotal =29.103 grad(E)=0.209 E(BOND)=27.782 E(ANGL)=41.772 | | E(DIHE)=4.458 E(IMPR)=8.255 E(VDW )=40.281 E(ELEC)=29.254 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=2.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10730.553 E(kin)=4973.488 temperature=276.519 | | Etotal =-15704.041 grad(E)=25.877 E(BOND)=1862.537 E(ANGL)=1391.321 | | E(DIHE)=2914.762 E(IMPR)=282.361 E(VDW )=1014.789 E(ELEC)=-23248.208 | | E(HARM)=0.000 E(CDIH)=11.751 E(NCS )=0.000 E(NOE )=66.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.134 E(kin)=39.254 temperature=2.182 | | Etotal =171.142 grad(E)=0.370 E(BOND)=32.733 E(ANGL)=42.448 | | E(DIHE)=10.395 E(IMPR)=16.451 E(VDW )=59.672 E(ELEC)=172.481 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=5.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11036.635 E(kin)=4965.081 temperature=276.052 | | Etotal =-16001.716 grad(E)=25.344 E(BOND)=1867.445 E(ANGL)=1331.916 | | E(DIHE)=2897.016 E(IMPR)=269.617 E(VDW )=1153.435 E(ELEC)=-23598.341 | | E(HARM)=0.000 E(CDIH)=15.320 E(NCS )=0.000 E(NOE )=61.876 | | 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)=-11012.689 E(kin)=4960.092 temperature=275.774 | | Etotal =-15972.781 grad(E)=25.519 E(BOND)=1834.295 E(ANGL)=1327.256 | | E(DIHE)=2895.330 E(IMPR)=272.951 E(VDW )=1110.768 E(ELEC)=-23490.946 | | E(HARM)=0.000 E(CDIH)=12.282 E(NCS )=0.000 E(NOE )=65.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.201 E(kin)=29.394 temperature=1.634 | | Etotal =42.545 grad(E)=0.173 E(BOND)=22.053 E(ANGL)=25.146 | | E(DIHE)=5.353 E(IMPR)=10.186 E(VDW )=27.399 E(ELEC)=48.343 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=8.745 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10801.087 E(kin)=4970.139 temperature=276.333 | | Etotal =-15771.226 grad(E)=25.788 E(BOND)=1855.477 E(ANGL)=1375.305 | | E(DIHE)=2909.904 E(IMPR)=280.009 E(VDW )=1038.784 E(ELEC)=-23308.892 | | E(HARM)=0.000 E(CDIH)=11.884 E(NCS )=0.000 E(NOE )=66.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=205.584 E(kin)=37.487 temperature=2.084 | | Etotal =189.634 grad(E)=0.367 E(BOND)=32.783 E(ANGL)=47.739 | | E(DIHE)=12.610 E(IMPR)=15.669 E(VDW )=67.716 E(ELEC)=184.240 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=6.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : -0.00417 0.02641 0.01911 ang. mom. [amu A/ps] : 256820.53560 90511.46217 -24410.46109 kin. ener. [Kcal/mol] : 0.38949 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-11329.579 E(kin)=4570.719 temperature=254.126 | | Etotal =-15900.298 grad(E)=25.712 E(BOND)=1840.376 E(ANGL)=1374.445 | | E(DIHE)=2897.016 E(IMPR)=355.575 E(VDW )=1153.435 E(ELEC)=-23598.341 | | E(HARM)=0.000 E(CDIH)=15.320 E(NCS )=0.000 E(NOE )=61.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11892.453 E(kin)=4578.319 temperature=254.548 | | Etotal =-16470.772 grad(E)=24.535 E(BOND)=1782.351 E(ANGL)=1202.471 | | E(DIHE)=2899.198 E(IMPR)=270.358 E(VDW )=1104.991 E(ELEC)=-23814.244 | | E(HARM)=0.000 E(CDIH)=7.684 E(NCS )=0.000 E(NOE )=76.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11676.526 E(kin)=4566.000 temperature=253.863 | | Etotal =-16242.526 grad(E)=25.084 E(BOND)=1793.324 E(ANGL)=1286.552 | | E(DIHE)=2891.573 E(IMPR)=267.606 E(VDW )=1106.375 E(ELEC)=-23667.603 | | E(HARM)=0.000 E(CDIH)=13.348 E(NCS )=0.000 E(NOE )=66.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.503 E(kin)=39.822 temperature=2.214 | | Etotal =140.907 grad(E)=0.304 E(BOND)=34.736 E(ANGL)=38.671 | | E(DIHE)=8.701 E(IMPR)=18.067 E(VDW )=21.354 E(ELEC)=58.023 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=5.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11951.653 E(kin)=4511.255 temperature=250.819 | | Etotal =-16462.908 grad(E)=24.641 E(BOND)=1820.791 E(ANGL)=1222.089 | | E(DIHE)=2921.718 E(IMPR)=256.200 E(VDW )=1067.047 E(ELEC)=-23825.417 | | E(HARM)=0.000 E(CDIH)=11.183 E(NCS )=0.000 E(NOE )=63.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11962.361 E(kin)=4501.828 temperature=250.295 | | Etotal =-16464.190 grad(E)=24.676 E(BOND)=1763.530 E(ANGL)=1280.214 | | E(DIHE)=2907.567 E(IMPR)=247.538 E(VDW )=1085.044 E(ELEC)=-23828.298 | | E(HARM)=0.000 E(CDIH)=12.564 E(NCS )=0.000 E(NOE )=67.652 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.488 E(kin)=30.151 temperature=1.676 | | Etotal =28.745 grad(E)=0.127 E(BOND)=34.009 E(ANGL)=30.549 | | E(DIHE)=14.068 E(IMPR)=7.010 E(VDW )=37.297 E(ELEC)=28.986 | | E(HARM)=0.000 E(CDIH)=2.451 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11819.444 E(kin)=4533.914 temperature=252.079 | | Etotal =-16353.358 grad(E)=24.880 E(BOND)=1778.427 E(ANGL)=1283.383 | | E(DIHE)=2899.570 E(IMPR)=257.572 E(VDW )=1095.709 E(ELEC)=-23747.950 | | E(HARM)=0.000 E(CDIH)=12.956 E(NCS )=0.000 E(NOE )=66.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.897 E(kin)=47.717 temperature=2.653 | | Etotal =150.414 grad(E)=0.309 E(BOND)=37.464 E(ANGL)=34.992 | | E(DIHE)=14.169 E(IMPR)=16.984 E(VDW )=32.207 E(ELEC)=92.516 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=4.638 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12085.282 E(kin)=4502.419 temperature=250.328 | | Etotal =-16587.701 grad(E)=24.251 E(BOND)=1730.831 E(ANGL)=1236.233 | | E(DIHE)=2896.908 E(IMPR)=265.462 E(VDW )=1230.652 E(ELEC)=-24031.424 | | E(HARM)=0.000 E(CDIH)=12.455 E(NCS )=0.000 E(NOE )=71.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12009.187 E(kin)=4512.347 temperature=250.880 | | Etotal =-16521.534 grad(E)=24.588 E(BOND)=1756.727 E(ANGL)=1259.503 | | E(DIHE)=2915.848 E(IMPR)=256.004 E(VDW )=1151.382 E(ELEC)=-23936.687 | | E(HARM)=0.000 E(CDIH)=10.140 E(NCS )=0.000 E(NOE )=65.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.798 E(kin)=26.079 temperature=1.450 | | Etotal =54.285 grad(E)=0.243 E(BOND)=31.551 E(ANGL)=26.728 | | E(DIHE)=7.848 E(IMPR)=6.029 E(VDW )=30.700 E(ELEC)=56.956 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=6.867 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11882.691 E(kin)=4526.725 temperature=251.680 | | Etotal =-16409.416 grad(E)=24.783 E(BOND)=1771.194 E(ANGL)=1275.423 | | E(DIHE)=2904.996 E(IMPR)=257.049 E(VDW )=1114.267 E(ELEC)=-23810.863 | | E(HARM)=0.000 E(CDIH)=12.017 E(NCS )=0.000 E(NOE )=66.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.457 E(kin)=42.989 temperature=2.390 | | Etotal =149.500 grad(E)=0.320 E(BOND)=37.042 E(ANGL)=34.367 | | E(DIHE)=14.603 E(IMPR)=14.317 E(VDW )=41.164 E(ELEC)=121.257 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=5.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12126.722 E(kin)=4453.755 temperature=247.623 | | Etotal =-16580.477 grad(E)=24.537 E(BOND)=1778.788 E(ANGL)=1265.313 | | E(DIHE)=2893.991 E(IMPR)=273.727 E(VDW )=1211.195 E(ELEC)=-24081.199 | | E(HARM)=0.000 E(CDIH)=9.621 E(NCS )=0.000 E(NOE )=68.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12109.981 E(kin)=4501.104 temperature=250.255 | | Etotal =-16611.085 grad(E)=24.486 E(BOND)=1757.587 E(ANGL)=1263.648 | | E(DIHE)=2894.733 E(IMPR)=256.673 E(VDW )=1218.206 E(ELEC)=-24078.574 | | E(HARM)=0.000 E(CDIH)=8.915 E(NCS )=0.000 E(NOE )=67.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.917 E(kin)=27.226 temperature=1.514 | | Etotal =32.880 grad(E)=0.222 E(BOND)=28.426 E(ANGL)=18.510 | | E(DIHE)=7.140 E(IMPR)=10.669 E(VDW )=9.659 E(ELEC)=26.223 | | E(HARM)=0.000 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=3.334 | | E(COUP)=0.000 E(CARB)=0.000 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)=-11939.514 E(kin)=4520.320 temperature=251.323 | | Etotal =-16459.833 grad(E)=24.708 E(BOND)=1767.792 E(ANGL)=1272.479 | | E(DIHE)=2902.430 E(IMPR)=256.955 E(VDW )=1140.252 E(ELEC)=-23877.790 | | E(HARM)=0.000 E(CDIH)=11.241 E(NCS )=0.000 E(NOE )=66.807 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.824 E(kin)=41.163 temperature=2.289 | | Etotal =157.031 grad(E)=0.325 E(BOND)=35.578 E(ANGL)=31.583 | | E(DIHE)=13.872 E(IMPR)=13.499 E(VDW )=57.618 E(ELEC)=156.963 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=5.094 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : 0.00661 -0.00205 -0.01669 ang. mom. [amu A/ps] : -59134.66368 63503.06177 269843.09755 kin. ener. [Kcal/mol] : 0.11767 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-12427.477 E(kin)=4049.195 temperature=225.130 | | Etotal =-16476.671 grad(E)=25.054 E(BOND)=1752.861 E(ANGL)=1307.738 | | E(DIHE)=2893.991 E(IMPR)=361.034 E(VDW )=1211.195 E(ELEC)=-24081.199 | | E(HARM)=0.000 E(CDIH)=9.621 E(NCS )=0.000 E(NOE )=68.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13030.360 E(kin)=4101.971 temperature=228.064 | | Etotal =-17132.331 grad(E)=23.224 E(BOND)=1658.013 E(ANGL)=1137.432 | | E(DIHE)=2893.862 E(IMPR)=260.545 E(VDW )=1289.157 E(ELEC)=-24450.414 | | E(HARM)=0.000 E(CDIH)=10.031 E(NCS )=0.000 E(NOE )=69.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12825.868 E(kin)=4120.123 temperature=229.073 | | Etotal =-16945.991 grad(E)=23.864 E(BOND)=1680.767 E(ANGL)=1199.334 | | E(DIHE)=2889.956 E(IMPR)=256.992 E(VDW )=1236.524 E(ELEC)=-24287.786 | | E(HARM)=0.000 E(CDIH)=8.491 E(NCS )=0.000 E(NOE )=69.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.698 E(kin)=57.563 temperature=3.200 | | Etotal =145.705 grad(E)=0.375 E(BOND)=40.015 E(ANGL)=36.602 | | E(DIHE)=4.403 E(IMPR)=17.211 E(VDW )=22.030 E(ELEC)=111.300 | | E(HARM)=0.000 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=4.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13185.360 E(kin)=4081.655 temperature=226.934 | | Etotal =-17267.015 grad(E)=23.181 E(BOND)=1673.711 E(ANGL)=1120.664 | | E(DIHE)=2903.634 E(IMPR)=230.622 E(VDW )=1230.484 E(ELEC)=-24504.622 | | E(HARM)=0.000 E(CDIH)=9.904 E(NCS )=0.000 E(NOE )=68.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13103.080 E(kin)=4065.660 temperature=226.045 | | Etotal =-17168.740 grad(E)=23.502 E(BOND)=1650.502 E(ANGL)=1139.169 | | E(DIHE)=2910.879 E(IMPR)=242.280 E(VDW )=1309.417 E(ELEC)=-24495.130 | | E(HARM)=0.000 E(CDIH)=9.003 E(NCS )=0.000 E(NOE )=65.141 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.141 E(kin)=27.819 temperature=1.547 | | Etotal =48.584 grad(E)=0.245 E(BOND)=37.593 E(ANGL)=21.935 | | E(DIHE)=7.756 E(IMPR)=6.779 E(VDW )=41.180 E(ELEC)=37.570 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=4.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12964.474 E(kin)=4092.892 temperature=227.559 | | Etotal =-17057.366 grad(E)=23.683 E(BOND)=1665.635 E(ANGL)=1169.251 | | E(DIHE)=2900.418 E(IMPR)=249.636 E(VDW )=1272.970 E(ELEC)=-24391.458 | | E(HARM)=0.000 E(CDIH)=8.747 E(NCS )=0.000 E(NOE )=67.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.385 E(kin)=52.775 temperature=2.934 | | Etotal =155.562 grad(E)=0.365 E(BOND)=41.668 E(ANGL)=42.607 | | E(DIHE)=12.215 E(IMPR)=15.006 E(VDW )=49.182 E(ELEC)=132.844 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=5.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13185.774 E(kin)=4047.038 temperature=225.010 | | Etotal =-17232.813 grad(E)=23.435 E(BOND)=1596.466 E(ANGL)=1134.628 | | E(DIHE)=2888.239 E(IMPR)=239.697 E(VDW )=1266.812 E(ELEC)=-24435.548 | | E(HARM)=0.000 E(CDIH)=11.012 E(NCS )=0.000 E(NOE )=65.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13169.033 E(kin)=4046.711 temperature=224.991 | | Etotal =-17215.744 grad(E)=23.435 E(BOND)=1639.505 E(ANGL)=1142.217 | | E(DIHE)=2891.229 E(IMPR)=235.468 E(VDW )=1266.902 E(ELEC)=-24468.673 | | E(HARM)=0.000 E(CDIH)=12.548 E(NCS )=0.000 E(NOE )=65.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.414 E(kin)=29.962 temperature=1.666 | | Etotal =35.658 grad(E)=0.257 E(BOND)=38.839 E(ANGL)=25.575 | | E(DIHE)=9.036 E(IMPR)=7.442 E(VDW )=18.462 E(ELEC)=32.748 | | E(HARM)=0.000 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=3.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13032.660 E(kin)=4077.498 temperature=226.703 | | Etotal =-17110.158 grad(E)=23.600 E(BOND)=1656.925 E(ANGL)=1160.240 | | E(DIHE)=2897.355 E(IMPR)=244.913 E(VDW )=1270.948 E(ELEC)=-24417.197 | | E(HARM)=0.000 E(CDIH)=10.014 E(NCS )=0.000 E(NOE )=66.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.039 E(kin)=51.283 temperature=2.851 | | Etotal =148.765 grad(E)=0.353 E(BOND)=42.568 E(ANGL)=39.884 | | E(DIHE)=12.060 E(IMPR)=14.601 E(VDW )=41.646 E(ELEC)=115.963 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=4.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13191.290 E(kin)=4075.406 temperature=226.587 | | Etotal =-17266.696 grad(E)=23.510 E(BOND)=1584.116 E(ANGL)=1142.620 | | E(DIHE)=2889.338 E(IMPR)=236.378 E(VDW )=1228.163 E(ELEC)=-24425.148 | | E(HARM)=0.000 E(CDIH)=9.769 E(NCS )=0.000 E(NOE )=68.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13179.020 E(kin)=4048.787 temperature=225.107 | | Etotal =-17227.806 grad(E)=23.423 E(BOND)=1636.828 E(ANGL)=1127.869 | | E(DIHE)=2889.779 E(IMPR)=244.263 E(VDW )=1237.118 E(ELEC)=-24442.075 | | E(HARM)=0.000 E(CDIH)=10.799 E(NCS )=0.000 E(NOE )=67.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.317 E(kin)=20.810 temperature=1.157 | | Etotal =22.281 grad(E)=0.167 E(BOND)=33.650 E(ANGL)=17.798 | | E(DIHE)=4.315 E(IMPR)=11.553 E(VDW )=10.843 E(ELEC)=34.751 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=4.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13069.250 E(kin)=4070.320 temperature=226.304 | | Etotal =-17139.570 grad(E)=23.556 E(BOND)=1651.901 E(ANGL)=1152.147 | | E(DIHE)=2895.461 E(IMPR)=244.751 E(VDW )=1262.490 E(ELEC)=-24423.416 | | E(HARM)=0.000 E(CDIH)=10.210 E(NCS )=0.000 E(NOE )=66.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.560 E(kin)=47.279 temperature=2.629 | | Etotal =138.987 grad(E)=0.326 E(BOND)=41.446 E(ANGL)=38.324 | | E(DIHE)=11.158 E(IMPR)=13.905 E(VDW )=39.303 E(ELEC)=102.486 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=4.851 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : 0.00550 -0.01850 -0.01722 ang. mom. [amu A/ps] :-171144.43451 -47774.21143 52997.01591 kin. ener. [Kcal/mol] : 0.24123 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-13679.697 E(kin)=3551.831 temperature=197.477 | | Etotal =-17231.528 grad(E)=23.647 E(BOND)=1562.625 E(ANGL)=1180.935 | | E(DIHE)=2889.338 E(IMPR)=254.721 E(VDW )=1228.163 E(ELEC)=-24425.148 | | E(HARM)=0.000 E(CDIH)=9.769 E(NCS )=0.000 E(NOE )=68.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14101.860 E(kin)=3617.347 temperature=201.119 | | Etotal =-17719.207 grad(E)=22.234 E(BOND)=1508.032 E(ANGL)=1047.882 | | E(DIHE)=2879.203 E(IMPR)=239.181 E(VDW )=1268.853 E(ELEC)=-24728.577 | | E(HARM)=0.000 E(CDIH)=7.902 E(NCS )=0.000 E(NOE )=58.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13907.473 E(kin)=3649.230 temperature=202.892 | | Etotal =-17556.703 grad(E)=22.649 E(BOND)=1562.971 E(ANGL)=1068.061 | | E(DIHE)=2880.442 E(IMPR)=235.596 E(VDW )=1253.417 E(ELEC)=-24630.426 | | E(HARM)=0.000 E(CDIH)=9.314 E(NCS )=0.000 E(NOE )=63.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.471 E(kin)=31.147 temperature=1.732 | | Etotal =130.811 grad(E)=0.284 E(BOND)=36.637 E(ANGL)=34.934 | | E(DIHE)=4.587 E(IMPR)=7.697 E(VDW )=12.169 E(ELEC)=83.483 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=3.398 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14197.977 E(kin)=3596.278 temperature=199.948 | | Etotal =-17794.255 grad(E)=22.079 E(BOND)=1550.699 E(ANGL)=1056.903 | | E(DIHE)=2910.006 E(IMPR)=214.952 E(VDW )=1351.780 E(ELEC)=-24950.688 | | E(HARM)=0.000 E(CDIH)=10.345 E(NCS )=0.000 E(NOE )=61.748 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14170.407 E(kin)=3608.176 temperature=200.610 | | Etotal =-17778.583 grad(E)=22.254 E(BOND)=1536.672 E(ANGL)=1046.713 | | E(DIHE)=2895.411 E(IMPR)=220.311 E(VDW )=1341.460 E(ELEC)=-24891.851 | | E(HARM)=0.000 E(CDIH)=10.374 E(NCS )=0.000 E(NOE )=62.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.208 E(kin)=25.231 temperature=1.403 | | Etotal =37.459 grad(E)=0.220 E(BOND)=22.614 E(ANGL)=21.159 | | E(DIHE)=12.739 E(IMPR)=7.356 E(VDW )=26.935 E(ELEC)=64.093 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=5.036 | | 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)=-14038.940 E(kin)=3628.703 temperature=201.751 | | Etotal =-17667.643 grad(E)=22.451 E(BOND)=1549.822 E(ANGL)=1057.387 | | E(DIHE)=2887.926 E(IMPR)=227.954 E(VDW )=1297.438 E(ELEC)=-24761.139 | | E(HARM)=0.000 E(CDIH)=9.844 E(NCS )=0.000 E(NOE )=63.124 | | 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)=165.079 E(kin)=34.996 temperature=1.946 | | Etotal =146.851 grad(E)=0.321 E(BOND)=33.163 E(ANGL)=30.790 | | E(DIHE)=12.152 E(IMPR)=10.728 E(VDW )=48.731 E(ELEC)=150.414 | | E(HARM)=0.000 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=4.369 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14254.590 E(kin)=3624.368 temperature=201.510 | | Etotal =-17878.957 grad(E)=21.888 E(BOND)=1486.254 E(ANGL)=1047.460 | | E(DIHE)=2930.277 E(IMPR)=212.931 E(VDW )=1365.758 E(ELEC)=-25001.316 | | E(HARM)=0.000 E(CDIH)=11.215 E(NCS )=0.000 E(NOE )=68.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14230.012 E(kin)=3604.846 temperature=200.424 | | Etotal =-17834.858 grad(E)=22.146 E(BOND)=1539.328 E(ANGL)=1039.887 | | E(DIHE)=2920.389 E(IMPR)=220.009 E(VDW )=1394.151 E(ELEC)=-25021.404 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=64.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.787 E(kin)=25.580 temperature=1.422 | | Etotal =30.051 grad(E)=0.224 E(BOND)=27.490 E(ANGL)=18.545 | | E(DIHE)=8.480 E(IMPR)=8.187 E(VDW )=21.224 E(ELEC)=34.805 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=5.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14102.631 E(kin)=3620.751 temperature=201.309 | | Etotal =-17723.382 grad(E)=22.350 E(BOND)=1546.324 E(ANGL)=1051.554 | | E(DIHE)=2898.747 E(IMPR)=225.306 E(VDW )=1329.676 E(ELEC)=-24847.894 | | E(HARM)=0.000 E(CDIH)=9.407 E(NCS )=0.000 E(NOE )=63.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.514 E(kin)=34.074 temperature=1.894 | | Etotal =144.538 grad(E)=0.326 E(BOND)=31.773 E(ANGL)=28.543 | | E(DIHE)=18.884 E(IMPR)=10.635 E(VDW )=61.740 E(ELEC)=174.756 | | E(HARM)=0.000 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=4.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14261.798 E(kin)=3592.247 temperature=199.724 | | Etotal =-17854.045 grad(E)=22.253 E(BOND)=1525.094 E(ANGL)=1079.726 | | E(DIHE)=2910.081 E(IMPR)=227.922 E(VDW )=1377.029 E(ELEC)=-25045.761 | | E(HARM)=0.000 E(CDIH)=8.103 E(NCS )=0.000 E(NOE )=63.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14256.530 E(kin)=3598.177 temperature=200.054 | | Etotal =-17854.707 grad(E)=22.132 E(BOND)=1525.601 E(ANGL)=1055.429 | | E(DIHE)=2914.753 E(IMPR)=219.713 E(VDW )=1315.052 E(ELEC)=-24958.559 | | E(HARM)=0.000 E(CDIH)=8.269 E(NCS )=0.000 E(NOE )=65.034 | | 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)=4.963 E(kin)=18.774 temperature=1.044 | | Etotal =18.979 grad(E)=0.168 E(BOND)=29.824 E(ANGL)=17.616 | | E(DIHE)=8.291 E(IMPR)=7.266 E(VDW )=27.883 E(ELEC)=35.934 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=3.316 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14141.106 E(kin)=3615.107 temperature=200.995 | | Etotal =-17756.213 grad(E)=22.295 E(BOND)=1541.143 E(ANGL)=1052.522 | | E(DIHE)=2902.749 E(IMPR)=223.907 E(VDW )=1326.020 E(ELEC)=-24875.560 | | E(HARM)=0.000 E(CDIH)=9.122 E(NCS )=0.000 E(NOE )=63.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.741 E(kin)=32.472 temperature=1.805 | | Etotal =137.812 grad(E)=0.309 E(BOND)=32.558 E(ANGL)=26.295 | | E(DIHE)=18.239 E(IMPR)=10.192 E(VDW )=55.618 E(ELEC)=159.762 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=4.470 | | 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] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : 0.00251 0.00241 -0.00206 ang. mom. [amu A/ps] : 28775.58574 259082.93302 -34030.78692 kin. ener. [Kcal/mol] : 0.00589 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-14689.091 E(kin)=3139.829 temperature=174.570 | | Etotal =-17828.920 grad(E)=22.337 E(BOND)=1502.824 E(ANGL)=1117.906 | | E(DIHE)=2910.081 E(IMPR)=237.136 E(VDW )=1377.029 E(ELEC)=-25045.761 | | E(HARM)=0.000 E(CDIH)=8.103 E(NCS )=0.000 E(NOE )=63.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15165.559 E(kin)=3182.389 temperature=176.936 | | Etotal =-18347.948 grad(E)=21.140 E(BOND)=1438.818 E(ANGL)=984.027 | | E(DIHE)=2917.421 E(IMPR)=187.379 E(VDW )=1438.787 E(ELEC)=-25386.701 | | E(HARM)=0.000 E(CDIH)=9.495 E(NCS )=0.000 E(NOE )=62.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14995.462 E(kin)=3206.618 temperature=178.283 | | Etotal =-18202.080 grad(E)=21.335 E(BOND)=1467.875 E(ANGL)=988.591 | | E(DIHE)=2916.815 E(IMPR)=208.283 E(VDW )=1354.748 E(ELEC)=-25211.500 | | E(HARM)=0.000 E(CDIH)=9.505 E(NCS )=0.000 E(NOE )=63.604 | | 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 50 steps ----------------------- | E(kin)+E(total)=147.851 E(kin)=38.880 temperature=2.162 | | Etotal =121.957 grad(E)=0.303 E(BOND)=25.213 E(ANGL)=28.143 | | E(DIHE)=6.074 E(IMPR)=9.475 E(VDW )=34.138 E(ELEC)=94.073 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=4.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15252.847 E(kin)=3185.171 temperature=177.091 | | Etotal =-18438.018 grad(E)=20.977 E(BOND)=1470.224 E(ANGL)=955.654 | | E(DIHE)=2884.427 E(IMPR)=204.219 E(VDW )=1468.297 E(ELEC)=-25484.320 | | E(HARM)=0.000 E(CDIH)=8.155 E(NCS )=0.000 E(NOE )=55.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15216.224 E(kin)=3158.255 temperature=175.595 | | Etotal =-18374.479 grad(E)=20.982 E(BOND)=1455.880 E(ANGL)=945.891 | | E(DIHE)=2908.470 E(IMPR)=204.362 E(VDW )=1477.306 E(ELEC)=-25439.084 | | E(HARM)=0.000 E(CDIH)=9.003 E(NCS )=0.000 E(NOE )=63.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.866 E(kin)=22.653 temperature=1.259 | | Etotal =27.632 grad(E)=0.115 E(BOND)=25.965 E(ANGL)=20.130 | | E(DIHE)=11.336 E(IMPR)=10.772 E(VDW )=17.029 E(ELEC)=30.498 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=6.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15105.843 E(kin)=3182.437 temperature=176.939 | | Etotal =-18288.279 grad(E)=21.159 E(BOND)=1461.878 E(ANGL)=967.241 | | E(DIHE)=2912.643 E(IMPR)=206.322 E(VDW )=1416.027 E(ELEC)=-25325.292 | | E(HARM)=0.000 E(CDIH)=9.254 E(NCS )=0.000 E(NOE )=63.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.557 E(kin)=39.964 temperature=2.222 | | Etotal =123.486 grad(E)=0.289 E(BOND)=26.285 E(ANGL)=32.472 | | E(DIHE)=10.006 E(IMPR)=10.332 E(VDW )=66.954 E(ELEC)=133.561 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=5.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15356.924 E(kin)=3151.507 temperature=175.219 | | Etotal =-18508.431 grad(E)=20.722 E(BOND)=1407.093 E(ANGL)=928.618 | | E(DIHE)=2881.102 E(IMPR)=203.066 E(VDW )=1444.629 E(ELEC)=-25436.910 | | E(HARM)=0.000 E(CDIH)=7.836 E(NCS )=0.000 E(NOE )=56.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15331.446 E(kin)=3159.215 temperature=175.648 | | Etotal =-18490.661 grad(E)=20.786 E(BOND)=1438.754 E(ANGL)=947.885 | | E(DIHE)=2883.017 E(IMPR)=199.471 E(VDW )=1486.538 E(ELEC)=-25517.236 | | E(HARM)=0.000 E(CDIH)=8.914 E(NCS )=0.000 E(NOE )=61.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.675 E(kin)=19.804 temperature=1.101 | | Etotal =19.535 grad(E)=0.112 E(BOND)=20.953 E(ANGL)=18.444 | | E(DIHE)=6.489 E(IMPR)=7.266 E(VDW )=25.513 E(ELEC)=31.474 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=4.476 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15181.044 E(kin)=3174.696 temperature=176.509 | | Etotal =-18355.740 grad(E)=21.035 E(BOND)=1454.170 E(ANGL)=960.789 | | E(DIHE)=2902.767 E(IMPR)=204.039 E(VDW )=1439.531 E(ELEC)=-25389.274 | | E(HARM)=0.000 E(CDIH)=9.140 E(NCS )=0.000 E(NOE )=63.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.405 E(kin)=36.267 temperature=2.016 | | Etotal =139.266 grad(E)=0.301 E(BOND)=26.940 E(ANGL)=29.993 | | E(DIHE)=16.608 E(IMPR)=9.960 E(VDW )=65.654 E(ELEC)=142.863 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=5.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15342.222 E(kin)=3128.531 temperature=173.942 | | Etotal =-18470.754 grad(E)=20.883 E(BOND)=1455.891 E(ANGL)=937.741 | | E(DIHE)=2885.051 E(IMPR)=204.814 E(VDW )=1500.258 E(ELEC)=-25520.963 | | E(HARM)=0.000 E(CDIH)=7.126 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15353.079 E(kin)=3145.517 temperature=174.886 | | Etotal =-18498.596 grad(E)=20.778 E(BOND)=1439.493 E(ANGL)=926.799 | | E(DIHE)=2878.284 E(IMPR)=205.881 E(VDW )=1457.377 E(ELEC)=-25477.880 | | E(HARM)=0.000 E(CDIH)=8.099 E(NCS )=0.000 E(NOE )=63.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.613 E(kin)=20.859 temperature=1.160 | | Etotal =24.408 grad(E)=0.180 E(BOND)=24.128 E(ANGL)=18.404 | | E(DIHE)=3.724 E(IMPR)=4.184 E(VDW )=19.050 E(ELEC)=24.040 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=4.208 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15224.053 E(kin)=3167.401 temperature=176.103 | | Etotal =-18391.454 grad(E)=20.971 E(BOND)=1450.500 E(ANGL)=952.292 | | E(DIHE)=2896.647 E(IMPR)=204.499 E(VDW )=1443.992 E(ELEC)=-25411.425 | | E(HARM)=0.000 E(CDIH)=8.880 E(NCS )=0.000 E(NOE )=63.161 | | 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)=160.834 E(kin)=35.425 temperature=1.970 | | Etotal =136.094 grad(E)=0.298 E(BOND)=27.023 E(ANGL)=31.241 | | E(DIHE)=17.965 E(IMPR)=8.911 E(VDW )=58.166 E(ELEC)=130.092 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=5.117 | | E(COUP)=0.000 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] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : 0.00140 -0.02592 -0.00163 ang. mom. [amu A/ps] :-124500.38026 7098.39760 1493.00443 kin. ener. [Kcal/mol] : 0.24385 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-15709.394 E(kin)=2730.610 temperature=151.818 | | Etotal =-18440.004 grad(E)=21.018 E(BOND)=1445.124 E(ANGL)=970.150 | | E(DIHE)=2885.051 E(IMPR)=213.921 E(VDW )=1500.258 E(ELEC)=-25520.963 | | E(HARM)=0.000 E(CDIH)=7.126 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 | ------------------------------------------------------------------------------- NBONDS: found 785640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16293.233 E(kin)=2714.937 temperature=150.947 | | Etotal =-19008.170 grad(E)=19.373 E(BOND)=1321.582 E(ANGL)=836.468 | | E(DIHE)=2880.039 E(IMPR)=198.255 E(VDW )=1441.765 E(ELEC)=-25749.703 | | E(HARM)=0.000 E(CDIH)=6.734 E(NCS )=0.000 E(NOE )=56.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16061.700 E(kin)=2768.286 temperature=153.913 | | Etotal =-18829.986 grad(E)=19.827 E(BOND)=1370.438 E(ANGL)=865.257 | | E(DIHE)=2881.189 E(IMPR)=197.000 E(VDW )=1425.015 E(ELEC)=-25639.026 | | E(HARM)=0.000 E(CDIH)=9.631 E(NCS )=0.000 E(NOE )=60.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.513 E(kin)=39.493 temperature=2.196 | | Etotal =161.125 grad(E)=0.395 E(BOND)=31.915 E(ANGL)=31.791 | | E(DIHE)=5.910 E(IMPR)=6.103 E(VDW )=28.507 E(ELEC)=84.025 | | E(HARM)=0.000 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=5.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16403.005 E(kin)=2679.898 temperature=148.999 | | Etotal =-19082.903 grad(E)=19.332 E(BOND)=1374.540 E(ANGL)=800.489 | | E(DIHE)=2891.053 E(IMPR)=196.373 E(VDW )=1608.868 E(ELEC)=-26019.064 | | E(HARM)=0.000 E(CDIH)=9.719 E(NCS )=0.000 E(NOE )=55.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16334.802 E(kin)=2710.978 temperature=150.727 | | Etotal =-19045.780 grad(E)=19.339 E(BOND)=1347.733 E(ANGL)=839.294 | | E(DIHE)=2884.910 E(IMPR)=183.089 E(VDW )=1548.096 E(ELEC)=-25917.282 | | E(HARM)=0.000 E(CDIH)=8.069 E(NCS )=0.000 E(NOE )=60.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.170 E(kin)=19.661 temperature=1.093 | | Etotal =42.679 grad(E)=0.140 E(BOND)=23.198 E(ANGL)=17.593 | | E(DIHE)=7.065 E(IMPR)=7.897 E(VDW )=45.791 E(ELEC)=77.947 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=2.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16198.251 E(kin)=2739.632 temperature=152.320 | | Etotal =-18937.883 grad(E)=19.583 E(BOND)=1359.086 E(ANGL)=852.276 | | E(DIHE)=2883.049 E(IMPR)=190.045 E(VDW )=1486.556 E(ELEC)=-25778.154 | | E(HARM)=0.000 E(CDIH)=8.850 E(NCS )=0.000 E(NOE )=60.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.917 E(kin)=42.358 temperature=2.355 | | Etotal =159.791 grad(E)=0.384 E(BOND)=30.120 E(ANGL)=28.786 | | E(DIHE)=6.773 E(IMPR)=9.908 E(VDW )=72.401 E(ELEC)=161.011 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=3.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16376.866 E(kin)=2692.835 temperature=149.718 | | Etotal =-19069.701 grad(E)=19.229 E(BOND)=1367.501 E(ANGL)=835.247 | | E(DIHE)=2899.672 E(IMPR)=185.366 E(VDW )=1630.001 E(ELEC)=-26056.381 | | E(HARM)=0.000 E(CDIH)=7.054 E(NCS )=0.000 E(NOE )=61.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16393.650 E(kin)=2694.453 temperature=149.808 | | Etotal =-19088.102 grad(E)=19.240 E(BOND)=1344.043 E(ANGL)=821.969 | | E(DIHE)=2894.302 E(IMPR)=188.115 E(VDW )=1640.750 E(ELEC)=-26047.418 | | E(HARM)=0.000 E(CDIH)=8.436 E(NCS )=0.000 E(NOE )=61.701 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.148 E(kin)=19.515 temperature=1.085 | | Etotal =20.524 grad(E)=0.158 E(BOND)=22.857 E(ANGL)=11.419 | | E(DIHE)=3.375 E(IMPR)=8.173 E(VDW )=16.143 E(ELEC)=26.007 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=2.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16263.384 E(kin)=2724.572 temperature=151.482 | | Etotal =-18987.956 grad(E)=19.469 E(BOND)=1354.071 E(ANGL)=842.173 | | E(DIHE)=2886.800 E(IMPR)=189.401 E(VDW )=1537.954 E(ELEC)=-25867.909 | | E(HARM)=0.000 E(CDIH)=8.712 E(NCS )=0.000 E(NOE )=60.841 | | 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)=180.409 E(kin)=42.151 temperature=2.344 | | Etotal =148.920 grad(E)=0.364 E(BOND)=28.797 E(ANGL)=28.284 | | E(DIHE)=7.907 E(IMPR)=9.410 E(VDW )=94.154 E(ELEC)=183.358 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=3.594 | | 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 789867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16416.990 E(kin)=2670.147 temperature=148.456 | | Etotal =-19087.137 grad(E)=19.333 E(BOND)=1341.276 E(ANGL)=858.645 | | E(DIHE)=2905.922 E(IMPR)=174.751 E(VDW )=1556.159 E(ELEC)=-25994.350 | | E(HARM)=0.000 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=63.243 | | 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)=-16408.535 E(kin)=2702.697 temperature=150.266 | | Etotal =-19111.232 grad(E)=19.228 E(BOND)=1348.096 E(ANGL)=838.194 | | E(DIHE)=2902.171 E(IMPR)=187.391 E(VDW )=1571.853 E(ELEC)=-26030.192 | | E(HARM)=0.000 E(CDIH)=8.066 E(NCS )=0.000 E(NOE )=63.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.799 E(kin)=19.525 temperature=1.086 | | Etotal =28.220 grad(E)=0.101 E(BOND)=18.221 E(ANGL)=11.745 | | E(DIHE)=4.430 E(IMPR)=6.569 E(VDW )=39.117 E(ELEC)=31.315 | | E(HARM)=0.000 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=5.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16299.672 E(kin)=2719.103 temperature=151.178 | | Etotal =-19018.775 grad(E)=19.408 E(BOND)=1352.578 E(ANGL)=841.179 | | E(DIHE)=2890.643 E(IMPR)=188.899 E(VDW )=1546.428 E(ELEC)=-25908.480 | | E(HARM)=0.000 E(CDIH)=8.550 E(NCS )=0.000 E(NOE )=61.428 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.900 E(kin)=38.956 temperature=2.166 | | Etotal =140.290 grad(E)=0.336 E(BOND)=26.676 E(ANGL)=25.248 | | E(DIHE)=9.803 E(IMPR)=8.829 E(VDW )=85.128 E(ELEC)=174.351 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=4.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : -0.00688 -0.02118 0.01233 ang. mom. [amu A/ps] :-121207.54829 27709.15769 99314.68585 kin. ener. [Kcal/mol] : 0.23361 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-16800.668 E(kin)=2248.981 temperature=125.040 | | Etotal =-19049.649 grad(E)=19.534 E(BOND)=1341.276 E(ANGL)=890.383 | | E(DIHE)=2905.922 E(IMPR)=180.501 E(VDW )=1556.159 E(ELEC)=-25994.350 | | E(HARM)=0.000 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=63.243 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 791574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17299.947 E(kin)=2263.860 temperature=125.867 | | Etotal =-19563.807 grad(E)=18.095 E(BOND)=1268.751 E(ANGL)=741.946 | | E(DIHE)=2895.510 E(IMPR)=165.058 E(VDW )=1685.934 E(ELEC)=-26392.536 | | E(HARM)=0.000 E(CDIH)=7.430 E(NCS )=0.000 E(NOE )=64.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17105.205 E(kin)=2309.219 temperature=128.389 | | Etotal =-19414.423 grad(E)=18.349 E(BOND)=1271.894 E(ANGL)=770.185 | | E(DIHE)=2895.742 E(IMPR)=173.231 E(VDW )=1580.327 E(ELEC)=-26175.757 | | E(HARM)=0.000 E(CDIH)=8.263 E(NCS )=0.000 E(NOE )=61.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.428 E(kin)=30.856 temperature=1.716 | | Etotal =133.435 grad(E)=0.361 E(BOND)=25.314 E(ANGL)=31.946 | | E(DIHE)=4.630 E(IMPR)=5.159 E(VDW )=61.041 E(ELEC)=136.333 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=5.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17426.304 E(kin)=2252.117 temperature=125.215 | | Etotal =-19678.421 grad(E)=17.640 E(BOND)=1261.312 E(ANGL)=706.567 | | E(DIHE)=2890.424 E(IMPR)=170.484 E(VDW )=1653.716 E(ELEC)=-26428.336 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=58.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17355.422 E(kin)=2263.121 temperature=125.826 | | Etotal =-19618.542 grad(E)=17.856 E(BOND)=1251.094 E(ANGL)=726.448 | | E(DIHE)=2897.118 E(IMPR)=167.782 E(VDW )=1694.901 E(ELEC)=-26425.804 | | E(HARM)=0.000 E(CDIH)=8.251 E(NCS )=0.000 E(NOE )=61.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.410 E(kin)=11.711 temperature=0.651 | | Etotal =41.864 grad(E)=0.114 E(BOND)=17.732 E(ANGL)=10.517 | | E(DIHE)=4.417 E(IMPR)=5.427 E(VDW )=24.690 E(ELEC)=24.855 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=3.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17230.313 E(kin)=2286.170 temperature=127.108 | | Etotal =-19516.483 grad(E)=18.102 E(BOND)=1261.494 E(ANGL)=748.317 | | E(DIHE)=2896.430 E(IMPR)=170.507 E(VDW )=1637.614 E(ELEC)=-26300.780 | | E(HARM)=0.000 E(CDIH)=8.257 E(NCS )=0.000 E(NOE )=61.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.614 E(kin)=32.801 temperature=1.824 | | Etotal =142.109 grad(E)=0.364 E(BOND)=24.203 E(ANGL)=32.308 | | E(DIHE)=4.577 E(IMPR)=5.955 E(VDW )=73.822 E(ELEC)=158.849 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=4.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17383.086 E(kin)=2260.217 temperature=125.665 | | Etotal =-19643.303 grad(E)=17.706 E(BOND)=1250.662 E(ANGL)=722.986 | | E(DIHE)=2888.981 E(IMPR)=168.068 E(VDW )=1622.638 E(ELEC)=-26369.146 | | E(HARM)=0.000 E(CDIH)=9.062 E(NCS )=0.000 E(NOE )=63.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17390.914 E(kin)=2243.085 temperature=124.712 | | Etotal =-19633.999 grad(E)=17.811 E(BOND)=1241.338 E(ANGL)=731.890 | | E(DIHE)=2892.900 E(IMPR)=164.450 E(VDW )=1636.045 E(ELEC)=-26371.225 | | E(HARM)=0.000 E(CDIH)=9.448 E(NCS )=0.000 E(NOE )=61.155 | | 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)=14.878 E(kin)=9.917 temperature=0.551 | | Etotal =12.029 grad(E)=0.088 E(BOND)=20.859 E(ANGL)=8.905 | | E(DIHE)=2.998 E(IMPR)=5.514 E(VDW )=12.780 E(ELEC)=23.099 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=2.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17283.847 E(kin)=2271.808 temperature=126.309 | | Etotal =-19555.655 grad(E)=18.005 E(BOND)=1254.775 E(ANGL)=742.841 | | E(DIHE)=2895.254 E(IMPR)=168.488 E(VDW )=1637.091 E(ELEC)=-26324.262 | | E(HARM)=0.000 E(CDIH)=8.654 E(NCS )=0.000 E(NOE )=61.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.351 E(kin)=34.096 temperature=1.896 | | Etotal =128.765 grad(E)=0.331 E(BOND)=25.016 E(ANGL)=27.969 | | E(DIHE)=4.442 E(IMPR)=6.475 E(VDW )=60.729 E(ELEC)=134.546 | | E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=3.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17384.281 E(kin)=2264.763 temperature=125.918 | | Etotal =-19649.044 grad(E)=17.677 E(BOND)=1274.976 E(ANGL)=720.126 | | E(DIHE)=2886.597 E(IMPR)=176.550 E(VDW )=1711.230 E(ELEC)=-26489.047 | | E(HARM)=0.000 E(CDIH)=12.052 E(NCS )=0.000 E(NOE )=58.472 | | 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)=-17401.706 E(kin)=2248.731 temperature=125.026 | | Etotal =-19650.438 grad(E)=17.781 E(BOND)=1240.617 E(ANGL)=735.452 | | E(DIHE)=2889.003 E(IMPR)=168.319 E(VDW )=1663.127 E(ELEC)=-26416.568 | | E(HARM)=0.000 E(CDIH)=9.852 E(NCS )=0.000 E(NOE )=59.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.744 E(kin)=16.814 temperature=0.935 | | Etotal =19.784 grad(E)=0.097 E(BOND)=21.103 E(ANGL)=14.169 | | E(DIHE)=6.316 E(IMPR)=5.991 E(VDW )=30.091 E(ELEC)=35.879 | | E(HARM)=0.000 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=1.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17313.312 E(kin)=2266.039 temperature=125.989 | | Etotal =-19579.351 grad(E)=17.949 E(BOND)=1251.236 E(ANGL)=740.994 | | E(DIHE)=2893.691 E(IMPR)=168.446 E(VDW )=1643.600 E(ELEC)=-26347.338 | | E(HARM)=0.000 E(CDIH)=8.953 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.675 E(kin)=32.287 temperature=1.795 | | Etotal =119.238 grad(E)=0.307 E(BOND)=24.865 E(ANGL)=25.439 | | E(DIHE)=5.665 E(IMPR)=6.358 E(VDW )=55.853 E(ELEC)=124.484 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=3.624 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : 0.01617 -0.01879 0.01314 ang. mom. [amu A/ps] : -34838.99194 81542.16427 -22086.67837 kin. ener. [Kcal/mol] : 0.28379 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-17779.836 E(kin)=1844.148 temperature=102.532 | | Etotal =-19623.984 grad(E)=17.797 E(BOND)=1274.976 E(ANGL)=745.186 | | E(DIHE)=2886.597 E(IMPR)=176.550 E(VDW )=1711.230 E(ELEC)=-26489.047 | | E(HARM)=0.000 E(CDIH)=12.052 E(NCS )=0.000 E(NOE )=58.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18299.329 E(kin)=1833.235 temperature=101.925 | | Etotal =-20132.564 grad(E)=15.789 E(BOND)=1146.649 E(ANGL)=622.416 | | E(DIHE)=2881.503 E(IMPR)=153.227 E(VDW )=1647.987 E(ELEC)=-26651.286 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=60.891 | | 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)=-18110.652 E(kin)=1861.165 temperature=103.478 | | Etotal =-19971.817 grad(E)=16.540 E(BOND)=1164.907 E(ANGL)=665.878 | | E(DIHE)=2887.637 E(IMPR)=154.069 E(VDW )=1646.382 E(ELEC)=-26559.452 | | E(HARM)=0.000 E(CDIH)=8.723 E(NCS )=0.000 E(NOE )=60.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.685 E(kin)=35.646 temperature=1.982 | | Etotal =128.350 grad(E)=0.408 E(BOND)=31.172 E(ANGL)=31.115 | | E(DIHE)=5.604 E(IMPR)=5.585 E(VDW )=15.898 E(ELEC)=71.747 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=3.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18390.900 E(kin)=1787.375 temperature=99.376 | | Etotal =-20178.275 grad(E)=16.082 E(BOND)=1170.518 E(ANGL)=614.023 | | E(DIHE)=2884.677 E(IMPR)=151.300 E(VDW )=1790.237 E(ELEC)=-26855.630 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=59.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18347.326 E(kin)=1809.053 temperature=100.581 | | Etotal =-20156.379 grad(E)=16.052 E(BOND)=1141.492 E(ANGL)=635.100 | | E(DIHE)=2885.850 E(IMPR)=147.135 E(VDW )=1711.075 E(ELEC)=-26746.362 | | E(HARM)=0.000 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=61.479 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.006 E(kin)=13.416 temperature=0.746 | | Etotal =31.628 grad(E)=0.152 E(BOND)=22.735 E(ANGL)=10.919 | | E(DIHE)=1.851 E(IMPR)=5.233 E(VDW )=32.799 E(ELEC)=59.872 | | E(HARM)=0.000 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=3.243 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18228.989 E(kin)=1835.109 temperature=102.029 | | Etotal =-20064.098 grad(E)=16.296 E(BOND)=1153.200 E(ANGL)=650.489 | | E(DIHE)=2886.744 E(IMPR)=150.602 E(VDW )=1678.729 E(ELEC)=-26652.907 | | E(HARM)=0.000 E(CDIH)=8.287 E(NCS )=0.000 E(NOE )=60.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.490 E(kin)=37.473 temperature=2.083 | | Etotal =131.350 grad(E)=0.393 E(BOND)=29.688 E(ANGL)=27.937 | | E(DIHE)=4.268 E(IMPR)=6.428 E(VDW )=41.359 E(ELEC)=114.455 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=3.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18379.914 E(kin)=1813.666 temperature=100.837 | | Etotal =-20193.580 grad(E)=15.874 E(BOND)=1156.345 E(ANGL)=614.496 | | E(DIHE)=2890.687 E(IMPR)=150.284 E(VDW )=1752.931 E(ELEC)=-26830.055 | | E(HARM)=0.000 E(CDIH)=7.074 E(NCS )=0.000 E(NOE )=64.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18388.779 E(kin)=1797.845 temperature=99.958 | | Etotal =-20186.624 grad(E)=15.968 E(BOND)=1141.098 E(ANGL)=621.449 | | E(DIHE)=2885.313 E(IMPR)=150.554 E(VDW )=1788.851 E(ELEC)=-26846.680 | | E(HARM)=0.000 E(CDIH)=8.391 E(NCS )=0.000 E(NOE )=64.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.867 E(kin)=11.084 temperature=0.616 | | Etotal =11.666 grad(E)=0.101 E(BOND)=22.456 E(ANGL)=10.479 | | E(DIHE)=4.481 E(IMPR)=5.423 E(VDW )=20.277 E(ELEC)=26.251 | | E(HARM)=0.000 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=4.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18282.252 E(kin)=1822.688 temperature=101.339 | | Etotal =-20104.940 grad(E)=16.187 E(BOND)=1149.166 E(ANGL)=640.809 | | E(DIHE)=2886.267 E(IMPR)=150.586 E(VDW )=1715.436 E(ELEC)=-26717.498 | | E(HARM)=0.000 E(CDIH)=8.322 E(NCS )=0.000 E(NOE )=61.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.301 E(kin)=35.856 temperature=1.994 | | Etotal =121.997 grad(E)=0.361 E(BOND)=28.075 E(ANGL)=27.282 | | E(DIHE)=4.392 E(IMPR)=6.111 E(VDW )=63.026 E(ELEC)=131.556 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=4.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18360.350 E(kin)=1791.443 temperature=99.602 | | Etotal =-20151.793 grad(E)=16.155 E(BOND)=1177.064 E(ANGL)=668.697 | | E(DIHE)=2892.230 E(IMPR)=146.705 E(VDW )=1707.577 E(ELEC)=-26810.806 | | E(HARM)=0.000 E(CDIH)=8.546 E(NCS )=0.000 E(NOE )=58.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18372.685 E(kin)=1796.001 temperature=99.855 | | Etotal =-20168.686 grad(E)=16.009 E(BOND)=1141.676 E(ANGL)=637.523 | | E(DIHE)=2893.078 E(IMPR)=146.509 E(VDW )=1709.930 E(ELEC)=-26764.532 | | E(HARM)=0.000 E(CDIH)=7.788 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.876 E(kin)=10.942 temperature=0.608 | | Etotal =14.932 grad(E)=0.103 E(BOND)=19.063 E(ANGL)=12.334 | | E(DIHE)=2.609 E(IMPR)=4.775 E(VDW )=11.937 E(ELEC)=28.731 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=4.976 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18304.860 E(kin)=1816.016 temperature=100.968 | | Etotal =-20120.876 grad(E)=16.142 E(BOND)=1147.293 E(ANGL)=639.987 | | E(DIHE)=2887.969 E(IMPR)=149.567 E(VDW )=1714.059 E(ELEC)=-26729.257 | | E(HARM)=0.000 E(CDIH)=8.188 E(NCS )=0.000 E(NOE )=61.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.524 E(kin)=33.582 temperature=1.867 | | Etotal =109.454 grad(E)=0.326 E(BOND)=26.316 E(ANGL)=24.460 | | E(DIHE)=4.987 E(IMPR)=6.069 E(VDW )=54.959 E(ELEC)=116.625 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=4.432 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : -0.01458 0.02071 -0.01579 ang. mom. [amu A/ps] : -66913.61947 6024.37538 117951.67932 kin. ener. [Kcal/mol] : 0.32108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-18796.958 E(kin)=1354.835 temperature=75.327 | | Etotal =-20151.793 grad(E)=16.155 E(BOND)=1177.064 E(ANGL)=668.697 | | E(DIHE)=2892.230 E(IMPR)=146.705 E(VDW )=1707.577 E(ELEC)=-26810.806 | | E(HARM)=0.000 E(CDIH)=8.546 E(NCS )=0.000 E(NOE )=58.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19273.040 E(kin)=1379.094 temperature=76.676 | | Etotal =-20652.134 grad(E)=13.796 E(BOND)=1063.961 E(ANGL)=537.667 | | E(DIHE)=2877.690 E(IMPR)=129.429 E(VDW )=1786.118 E(ELEC)=-27115.394 | | E(HARM)=0.000 E(CDIH)=6.770 E(NCS )=0.000 E(NOE )=61.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19098.342 E(kin)=1406.744 temperature=78.213 | | Etotal =-20505.087 grad(E)=14.446 E(BOND)=1060.343 E(ANGL)=566.378 | | E(DIHE)=2881.788 E(IMPR)=133.484 E(VDW )=1716.018 E(ELEC)=-26929.278 | | E(HARM)=0.000 E(CDIH)=7.144 E(NCS )=0.000 E(NOE )=59.036 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.178 E(kin)=33.539 temperature=1.865 | | Etotal =119.254 grad(E)=0.448 E(BOND)=26.644 E(ANGL)=25.139 | | E(DIHE)=4.754 E(IMPR)=4.752 E(VDW )=37.814 E(ELEC)=110.943 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=2.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19359.224 E(kin)=1357.931 temperature=75.499 | | Etotal =-20717.155 grad(E)=13.747 E(BOND)=1062.264 E(ANGL)=514.972 | | E(DIHE)=2873.415 E(IMPR)=128.132 E(VDW )=1873.811 E(ELEC)=-27242.605 | | E(HARM)=0.000 E(CDIH)=8.558 E(NCS )=0.000 E(NOE )=64.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19320.834 E(kin)=1359.045 temperature=75.561 | | Etotal =-20679.879 grad(E)=13.914 E(BOND)=1041.244 E(ANGL)=536.505 | | E(DIHE)=2868.939 E(IMPR)=128.494 E(VDW )=1846.073 E(ELEC)=-27169.844 | | E(HARM)=0.000 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=61.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.258 E(kin)=14.271 temperature=0.793 | | Etotal =30.269 grad(E)=0.198 E(BOND)=25.664 E(ANGL)=10.005 | | E(DIHE)=4.022 E(IMPR)=5.721 E(VDW )=33.060 E(ELEC)=56.863 | | E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=1.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19209.588 E(kin)=1382.895 temperature=76.887 | | Etotal =-20592.483 grad(E)=14.180 E(BOND)=1050.794 E(ANGL)=551.441 | | E(DIHE)=2875.363 E(IMPR)=130.989 E(VDW )=1781.045 E(ELEC)=-27049.561 | | E(HARM)=0.000 E(CDIH)=7.350 E(NCS )=0.000 E(NOE )=60.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.212 E(kin)=35.115 temperature=1.952 | | Etotal =123.317 grad(E)=0.436 E(BOND)=27.847 E(ANGL)=24.272 | | E(DIHE)=7.789 E(IMPR)=5.821 E(VDW )=74.094 E(ELEC)=149.127 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=2.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19356.302 E(kin)=1367.288 temperature=76.019 | | Etotal =-20723.590 grad(E)=13.630 E(BOND)=1039.699 E(ANGL)=533.350 | | E(DIHE)=2868.965 E(IMPR)=132.885 E(VDW )=1779.734 E(ELEC)=-27139.278 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=55.902 | | 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)=-19367.168 E(kin)=1348.742 temperature=74.988 | | Etotal =-20715.910 grad(E)=13.795 E(BOND)=1032.992 E(ANGL)=539.193 | | E(DIHE)=2873.774 E(IMPR)=127.065 E(VDW )=1839.097 E(ELEC)=-27195.424 | | E(HARM)=0.000 E(CDIH)=7.302 E(NCS )=0.000 E(NOE )=60.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.553 E(kin)=14.131 temperature=0.786 | | Etotal =15.789 grad(E)=0.154 E(BOND)=21.463 E(ANGL)=9.835 | | E(DIHE)=3.008 E(IMPR)=3.858 E(VDW )=26.098 E(ELEC)=38.517 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=2.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19262.115 E(kin)=1371.511 temperature=76.254 | | Etotal =-20633.625 grad(E)=14.052 E(BOND)=1044.860 E(ANGL)=547.359 | | E(DIHE)=2874.834 E(IMPR)=129.681 E(VDW )=1800.396 E(ELEC)=-27098.182 | | E(HARM)=0.000 E(CDIH)=7.334 E(NCS )=0.000 E(NOE )=60.094 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.873 E(kin)=33.879 temperature=1.884 | | Etotal =116.647 grad(E)=0.410 E(BOND)=27.220 E(ANGL)=21.409 | | E(DIHE)=6.635 E(IMPR)=5.565 E(VDW )=68.087 E(ELEC)=141.593 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=2.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19328.195 E(kin)=1342.768 temperature=74.656 | | Etotal =-20670.963 grad(E)=14.022 E(BOND)=1062.075 E(ANGL)=550.564 | | E(DIHE)=2878.488 E(IMPR)=127.633 E(VDW )=1860.077 E(ELEC)=-27217.149 | | E(HARM)=0.000 E(CDIH)=7.719 E(NCS )=0.000 E(NOE )=59.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19350.134 E(kin)=1345.335 temperature=74.799 | | Etotal =-20695.468 grad(E)=13.843 E(BOND)=1035.554 E(ANGL)=539.519 | | E(DIHE)=2875.618 E(IMPR)=126.184 E(VDW )=1809.984 E(ELEC)=-27149.617 | | E(HARM)=0.000 E(CDIH)=8.339 E(NCS )=0.000 E(NOE )=58.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.156 E(kin)=8.317 temperature=0.462 | | Etotal =14.536 grad(E)=0.092 E(BOND)=21.700 E(ANGL)=9.871 | | E(DIHE)=3.368 E(IMPR)=4.329 E(VDW )=23.289 E(ELEC)=30.913 | | E(HARM)=0.000 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=2.251 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19284.120 E(kin)=1364.967 temperature=75.890 | | Etotal =-20649.086 grad(E)=13.999 E(BOND)=1042.533 E(ANGL)=545.399 | | E(DIHE)=2875.030 E(IMPR)=128.807 E(VDW )=1802.793 E(ELEC)=-27111.041 | | E(HARM)=0.000 E(CDIH)=7.585 E(NCS )=0.000 E(NOE )=59.808 | | 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 200 steps ----------------------- | E(kin)+E(total)=131.223 E(kin)=31.727 temperature=1.764 | | Etotal =104.761 grad(E)=0.369 E(BOND)=26.262 E(ANGL)=19.484 | | E(DIHE)=5.997 E(IMPR)=5.496 E(VDW )=60.247 E(ELEC)=125.584 | | E(HARM)=0.000 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=2.403 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : -0.00236 -0.02209 0.00858 ang. mom. [amu A/ps] : 144.64370 25240.17092 129527.49475 kin. ener. [Kcal/mol] : 0.20450 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-19769.948 E(kin)=901.015 temperature=50.095 | | Etotal =-20670.963 grad(E)=14.022 E(BOND)=1062.075 E(ANGL)=550.564 | | E(DIHE)=2878.488 E(IMPR)=127.633 E(VDW )=1860.077 E(ELEC)=-27217.149 | | E(HARM)=0.000 E(CDIH)=7.719 E(NCS )=0.000 E(NOE )=59.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20261.229 E(kin)=919.058 temperature=51.098 | | Etotal =-21180.288 grad(E)=11.428 E(BOND)=945.718 E(ANGL)=449.762 | | E(DIHE)=2869.251 E(IMPR)=114.897 E(VDW )=1827.176 E(ELEC)=-27446.950 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=54.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20082.907 E(kin)=959.143 temperature=53.327 | | Etotal =-21042.050 grad(E)=11.897 E(BOND)=944.242 E(ANGL)=466.113 | | E(DIHE)=2875.899 E(IMPR)=111.224 E(VDW )=1807.946 E(ELEC)=-27312.414 | | E(HARM)=0.000 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=58.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.193 E(kin)=34.168 temperature=1.900 | | Etotal =121.189 grad(E)=0.535 E(BOND)=25.417 E(ANGL)=21.968 | | E(DIHE)=3.704 E(IMPR)=5.303 E(VDW )=19.137 E(ELEC)=71.848 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=3.408 | | 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 803936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20322.706 E(kin)=908.285 temperature=50.499 | | Etotal =-21230.992 grad(E)=10.974 E(BOND)=952.493 E(ANGL)=420.161 | | E(DIHE)=2881.907 E(IMPR)=104.951 E(VDW )=1929.765 E(ELEC)=-27584.509 | | E(HARM)=0.000 E(CDIH)=6.675 E(NCS )=0.000 E(NOE )=57.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20294.684 E(kin)=906.145 temperature=50.380 | | Etotal =-21200.829 grad(E)=11.282 E(BOND)=924.399 E(ANGL)=437.802 | | E(DIHE)=2877.390 E(IMPR)=104.371 E(VDW )=1884.985 E(ELEC)=-27494.948 | | E(HARM)=0.000 E(CDIH)=8.107 E(NCS )=0.000 E(NOE )=57.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.199 E(kin)=12.373 temperature=0.688 | | Etotal =20.916 grad(E)=0.248 E(BOND)=21.756 E(ANGL)=10.320 | | E(DIHE)=3.151 E(IMPR)=2.996 E(VDW )=32.069 E(ELEC)=48.533 | | E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=1.743 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20188.795 E(kin)=932.644 temperature=51.854 | | Etotal =-21121.440 grad(E)=11.589 E(BOND)=934.320 E(ANGL)=451.958 | | E(DIHE)=2876.644 E(IMPR)=107.797 E(VDW )=1846.466 E(ELEC)=-27403.681 | | E(HARM)=0.000 E(CDIH)=7.421 E(NCS )=0.000 E(NOE )=57.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.469 E(kin)=36.912 temperature=2.052 | | Etotal =117.749 grad(E)=0.518 E(BOND)=25.654 E(ANGL)=22.247 | | E(DIHE)=3.518 E(IMPR)=5.504 E(VDW )=46.702 E(ELEC)=109.947 | | E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=2.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 804745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20317.059 E(kin)=911.527 temperature=50.680 | | Etotal =-21228.586 grad(E)=10.956 E(BOND)=940.228 E(ANGL)=431.720 | | E(DIHE)=2869.825 E(IMPR)=106.295 E(VDW )=1903.940 E(ELEC)=-27544.010 | | E(HARM)=0.000 E(CDIH)=6.762 E(NCS )=0.000 E(NOE )=56.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20330.906 E(kin)=898.691 temperature=49.966 | | Etotal =-21229.596 grad(E)=11.180 E(BOND)=921.379 E(ANGL)=431.059 | | E(DIHE)=2874.067 E(IMPR)=106.309 E(VDW )=1909.638 E(ELEC)=-27536.133 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=57.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.726 E(kin)=12.408 temperature=0.690 | | Etotal =15.281 grad(E)=0.211 E(BOND)=21.565 E(ANGL)=8.376 | | E(DIHE)=3.609 E(IMPR)=3.573 E(VDW )=8.496 E(ELEC)=17.838 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=1.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20236.165 E(kin)=921.326 temperature=51.224 | | Etotal =-21157.492 grad(E)=11.453 E(BOND)=930.006 E(ANGL)=444.991 | | E(DIHE)=2875.785 E(IMPR)=107.301 E(VDW )=1867.523 E(ELEC)=-27447.832 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=57.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.310 E(kin)=34.869 temperature=1.939 | | Etotal =109.182 grad(E)=0.481 E(BOND)=25.119 E(ANGL)=21.223 | | E(DIHE)=3.751 E(IMPR)=4.994 E(VDW )=48.631 E(ELEC)=109.834 | | E(HARM)=0.000 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=2.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20289.692 E(kin)=887.845 temperature=49.363 | | Etotal =-21177.537 grad(E)=11.506 E(BOND)=946.516 E(ANGL)=460.034 | | E(DIHE)=2875.849 E(IMPR)=104.801 E(VDW )=1886.074 E(ELEC)=-27519.171 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=61.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20309.745 E(kin)=895.929 temperature=49.812 | | Etotal =-21205.674 grad(E)=11.252 E(BOND)=924.561 E(ANGL)=444.675 | | E(DIHE)=2872.775 E(IMPR)=104.762 E(VDW )=1884.390 E(ELEC)=-27501.920 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=58.749 | | 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)=8.296 E(kin)=9.002 temperature=0.500 | | Etotal =13.583 grad(E)=0.135 E(BOND)=17.694 E(ANGL)=8.314 | | E(DIHE)=2.719 E(IMPR)=2.809 E(VDW )=6.858 E(ELEC)=19.303 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=1.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20254.560 E(kin)=914.977 temperature=50.871 | | Etotal =-21169.537 grad(E)=11.403 E(BOND)=928.645 E(ANGL)=444.912 | | E(DIHE)=2875.033 E(IMPR)=106.667 E(VDW )=1871.740 E(ELEC)=-27461.354 | | E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=57.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.851 E(kin)=32.451 temperature=1.804 | | Etotal =97.066 grad(E)=0.431 E(BOND)=23.602 E(ANGL)=18.844 | | E(DIHE)=3.755 E(IMPR)=4.679 E(VDW )=42.881 E(ELEC)=98.435 | | E(HARM)=0.000 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=2.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 velocity [A/ps] : 0.00795 -0.00897 -0.00059 ang. mom. [amu A/ps] : 39311.16160 -54187.17025 -77989.00083 kin. ener. [Kcal/mol] : 0.05190 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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)=-20724.242 E(kin)=453.295 temperature=25.203 | | Etotal =-21177.537 grad(E)=11.506 E(BOND)=946.516 E(ANGL)=460.034 | | E(DIHE)=2875.849 E(IMPR)=104.801 E(VDW )=1886.074 E(ELEC)=-27519.171 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=61.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21218.484 E(kin)=470.557 temperature=26.162 | | Etotal =-21689.041 grad(E)=7.852 E(BOND)=834.555 E(ANGL)=346.362 | | E(DIHE)=2867.893 E(IMPR)=86.711 E(VDW )=1912.486 E(ELEC)=-27799.442 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=56.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21040.000 E(kin)=509.696 temperature=28.338 | | Etotal =-21549.696 grad(E)=8.690 E(BOND)=832.660 E(ANGL)=374.731 | | E(DIHE)=2870.564 E(IMPR)=87.302 E(VDW )=1859.543 E(ELEC)=-27637.723 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=57.030 | | 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 50 steps ----------------------- | E(kin)+E(total)=150.425 E(kin)=33.926 temperature=1.886 | | Etotal =122.950 grad(E)=0.708 E(BOND)=22.897 E(ANGL)=23.849 | | E(DIHE)=4.064 E(IMPR)=3.506 E(VDW )=25.379 E(ELEC)=92.316 | | E(HARM)=0.000 E(CDIH)=0.505 E(NCS )=0.000 E(NOE )=1.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21279.997 E(kin)=451.931 temperature=25.127 | | Etotal =-21731.928 grad(E)=7.581 E(BOND)=835.638 E(ANGL)=325.455 | | E(DIHE)=2873.673 E(IMPR)=84.619 E(VDW )=2014.407 E(ELEC)=-27931.306 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=59.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21254.736 E(kin)=456.640 temperature=25.389 | | Etotal =-21711.376 grad(E)=7.829 E(BOND)=815.139 E(ANGL)=341.073 | | E(DIHE)=2869.467 E(IMPR)=84.336 E(VDW )=1977.323 E(ELEC)=-27860.315 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=55.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.323 E(kin)=9.319 temperature=0.518 | | Etotal =17.880 grad(E)=0.262 E(BOND)=14.979 E(ANGL)=7.389 | | E(DIHE)=1.945 E(IMPR)=2.495 E(VDW )=29.018 E(ELEC)=43.511 | | E(HARM)=0.000 E(CDIH)=0.632 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21147.368 E(kin)=483.168 temperature=26.863 | | Etotal =-21630.536 grad(E)=8.260 E(BOND)=823.899 E(ANGL)=357.902 | | E(DIHE)=2870.016 E(IMPR)=85.819 E(VDW )=1918.433 E(ELEC)=-27749.019 | | E(HARM)=0.000 E(CDIH)=5.901 E(NCS )=0.000 E(NOE )=56.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.630 E(kin)=36.368 temperature=2.022 | | Etotal =119.387 grad(E)=0.686 E(BOND)=21.238 E(ANGL)=24.391 | | E(DIHE)=3.233 E(IMPR)=3.385 E(VDW )=64.893 E(ELEC)=132.644 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=1.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21278.828 E(kin)=460.183 temperature=25.586 | | Etotal =-21739.011 grad(E)=7.478 E(BOND)=814.857 E(ANGL)=343.886 | | E(DIHE)=2861.147 E(IMPR)=85.586 E(VDW )=1951.736 E(ELEC)=-27857.961 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=55.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21280.656 E(kin)=449.736 temperature=25.005 | | Etotal =-21730.392 grad(E)=7.718 E(BOND)=813.708 E(ANGL)=340.672 | | E(DIHE)=2866.960 E(IMPR)=81.049 E(VDW )=1982.986 E(ELEC)=-27878.732 | | E(HARM)=0.000 E(CDIH)=6.562 E(NCS )=0.000 E(NOE )=56.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.351 E(kin)=6.336 temperature=0.352 | | Etotal =6.665 grad(E)=0.170 E(BOND)=12.838 E(ANGL)=6.182 | | E(DIHE)=3.257 E(IMPR)=2.009 E(VDW )=17.931 E(ELEC)=20.212 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=1.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21191.797 E(kin)=472.024 temperature=26.244 | | Etotal =-21663.821 grad(E)=8.079 E(BOND)=820.502 E(ANGL)=352.159 | | E(DIHE)=2868.997 E(IMPR)=84.229 E(VDW )=1939.951 E(ELEC)=-27792.257 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=56.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.844 E(kin)=33.816 temperature=1.880 | | Etotal =108.318 grad(E)=0.623 E(BOND)=19.461 E(ANGL)=21.802 | | E(DIHE)=3.547 E(IMPR)=3.747 E(VDW )=61.973 E(ELEC)=124.919 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=1.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21256.588 E(kin)=436.270 temperature=24.256 | | Etotal =-21692.858 grad(E)=8.109 E(BOND)=831.293 E(ANGL)=354.031 | | E(DIHE)=2869.260 E(IMPR)=80.355 E(VDW )=1944.083 E(ELEC)=-27834.901 | | E(HARM)=0.000 E(CDIH)=7.730 E(NCS )=0.000 E(NOE )=55.290 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-21269.683 E(kin)=446.735 temperature=24.838 | | Etotal =-21716.418 grad(E)=7.768 E(BOND)=813.600 E(ANGL)=346.629 | | E(DIHE)=2865.583 E(IMPR)=81.967 E(VDW )=1941.064 E(ELEC)=-27828.367 | | E(HARM)=0.000 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=56.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.356 E(kin)=4.688 temperature=0.261 | | Etotal =8.523 grad(E)=0.124 E(BOND)=11.290 E(ANGL)=4.555 | | E(DIHE)=3.107 E(IMPR)=1.944 E(VDW )=3.580 E(ELEC)=11.849 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=1.089 | | 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)=-21211.269 E(kin)=465.702 temperature=25.892 | | Etotal =-21676.971 grad(E)=8.001 E(BOND)=818.777 E(ANGL)=350.776 | | E(DIHE)=2868.143 E(IMPR)=83.664 E(VDW )=1940.229 E(ELEC)=-27801.284 | | E(HARM)=0.000 E(CDIH)=6.232 E(NCS )=0.000 E(NOE )=56.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.923 E(kin)=31.354 temperature=1.743 | | Etotal =96.626 grad(E)=0.560 E(BOND)=18.024 E(ANGL)=19.168 | | E(DIHE)=3.746 E(IMPR)=3.526 E(VDW )=53.702 E(ELEC)=109.468 | | E(HARM)=0.000 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=1.553 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.95153 -28.07972 5.21853 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= 18102 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21692.858 grad(E)=8.109 E(BOND)=831.293 E(ANGL)=354.031 | | E(DIHE)=2869.260 E(IMPR)=80.355 E(VDW )=1944.083 E(ELEC)=-27834.901 | | E(HARM)=0.000 E(CDIH)=7.730 E(NCS )=0.000 E(NOE )=55.290 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21700.847 grad(E)=7.870 E(BOND)=827.643 E(ANGL)=350.519 | | E(DIHE)=2869.244 E(IMPR)=79.694 E(VDW )=1943.936 E(ELEC)=-27834.898 | | E(HARM)=0.000 E(CDIH)=7.724 E(NCS )=0.000 E(NOE )=55.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21761.957 grad(E)=5.878 E(BOND)=798.718 E(ANGL)=324.051 | | E(DIHE)=2869.125 E(IMPR)=75.316 E(VDW )=1942.691 E(ELEC)=-27834.874 | | E(HARM)=0.000 E(CDIH)=7.703 E(NCS )=0.000 E(NOE )=55.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21830.003 grad(E)=4.699 E(BOND)=756.251 E(ANGL)=298.620 | | E(DIHE)=2869.090 E(IMPR)=77.423 E(VDW )=1940.075 E(ELEC)=-27834.820 | | E(HARM)=0.000 E(CDIH)=7.967 E(NCS )=0.000 E(NOE )=55.391 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21843.345 grad(E)=7.840 E(BOND)=730.660 E(ANGL)=292.235 | | E(DIHE)=2868.676 E(IMPR)=97.905 E(VDW )=1936.954 E(ELEC)=-27832.744 | | E(HARM)=0.000 E(CDIH)=7.726 E(NCS )=0.000 E(NOE )=55.243 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21856.926 grad(E)=4.152 E(BOND)=738.576 E(ANGL)=293.947 | | E(DIHE)=2868.819 E(IMPR)=74.040 E(VDW )=1938.189 E(ELEC)=-27833.606 | | E(HARM)=0.000 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=55.300 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21887.557 grad(E)=2.416 E(BOND)=722.964 E(ANGL)=285.473 | | E(DIHE)=2868.732 E(IMPR)=68.952 E(VDW )=1935.798 E(ELEC)=-27832.163 | | E(HARM)=0.000 E(CDIH)=7.559 E(NCS )=0.000 E(NOE )=55.128 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21895.659 grad(E)=2.752 E(BOND)=718.030 E(ANGL)=281.878 | | E(DIHE)=2868.735 E(IMPR)=70.255 E(VDW )=1933.964 E(ELEC)=-27830.952 | | E(HARM)=0.000 E(CDIH)=7.431 E(NCS )=0.000 E(NOE )=54.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21907.191 grad(E)=3.683 E(BOND)=712.988 E(ANGL)=277.855 | | E(DIHE)=2868.560 E(IMPR)=71.991 E(VDW )=1931.018 E(ELEC)=-27831.831 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=54.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21908.525 grad(E)=2.705 E(BOND)=713.610 E(ANGL)=278.407 | | E(DIHE)=2868.580 E(IMPR)=68.520 E(VDW )=1931.709 E(ELEC)=-27831.615 | | E(HARM)=0.000 E(CDIH)=7.387 E(NCS )=0.000 E(NOE )=54.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21922.412 grad(E)=2.482 E(BOND)=709.167 E(ANGL)=275.452 | | E(DIHE)=2868.140 E(IMPR)=67.646 E(VDW )=1928.852 E(ELEC)=-27833.863 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=54.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21922.606 grad(E)=2.788 E(BOND)=708.925 E(ANGL)=275.267 | | E(DIHE)=2868.089 E(IMPR)=68.587 E(VDW )=1928.491 E(ELEC)=-27834.162 | | E(HARM)=0.000 E(CDIH)=7.443 E(NCS )=0.000 E(NOE )=54.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21941.325 grad(E)=1.746 E(BOND)=705.775 E(ANGL)=272.955 | | E(DIHE)=2867.659 E(IMPR)=63.890 E(VDW )=1924.760 E(ELEC)=-27838.330 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=54.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21943.601 grad(E)=2.213 E(BOND)=706.308 E(ANGL)=273.165 | | E(DIHE)=2867.506 E(IMPR)=64.797 E(VDW )=1923.103 E(ELEC)=-27840.364 | | E(HARM)=0.000 E(CDIH)=7.262 E(NCS )=0.000 E(NOE )=54.622 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21959.575 grad(E)=1.981 E(BOND)=704.400 E(ANGL)=270.362 | | E(DIHE)=2867.302 E(IMPR)=64.245 E(VDW )=1919.973 E(ELEC)=-27847.317 | | E(HARM)=0.000 E(CDIH)=6.923 E(NCS )=0.000 E(NOE )=54.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21960.299 grad(E)=2.433 E(BOND)=705.110 E(ANGL)=270.404 | | E(DIHE)=2867.272 E(IMPR)=65.383 E(VDW )=1919.250 E(ELEC)=-27849.134 | | E(HARM)=0.000 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=54.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21971.741 grad(E)=4.228 E(BOND)=707.227 E(ANGL)=267.190 | | E(DIHE)=2867.198 E(IMPR)=71.979 E(VDW )=1915.430 E(ELEC)=-27862.173 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=54.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-21972.999 grad(E)=3.164 E(BOND)=706.103 E(ANGL)=267.489 | | E(DIHE)=2867.202 E(IMPR)=67.634 E(VDW )=1916.240 E(ELEC)=-27859.060 | | E(HARM)=0.000 E(CDIH)=6.895 E(NCS )=0.000 E(NOE )=54.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-21988.944 grad(E)=1.854 E(BOND)=708.652 E(ANGL)=266.009 | | E(DIHE)=2867.162 E(IMPR)=64.882 E(VDW )=1913.480 E(ELEC)=-27870.623 | | E(HARM)=0.000 E(CDIH)=6.985 E(NCS )=0.000 E(NOE )=54.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21990.055 grad(E)=2.240 E(BOND)=710.554 E(ANGL)=266.383 | | E(DIHE)=2867.168 E(IMPR)=66.143 E(VDW )=1912.702 E(ELEC)=-27874.577 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=54.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-22002.289 grad(E)=1.618 E(BOND)=711.553 E(ANGL)=265.504 | | E(DIHE)=2866.931 E(IMPR)=64.234 E(VDW )=1911.061 E(ELEC)=-27882.942 | | E(HARM)=0.000 E(CDIH)=6.840 E(NCS )=0.000 E(NOE )=54.530 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-22005.077 grad(E)=2.281 E(BOND)=714.486 E(ANGL)=265.817 | | E(DIHE)=2866.796 E(IMPR)=65.760 E(VDW )=1910.071 E(ELEC)=-27889.263 | | E(HARM)=0.000 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=54.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-22006.363 grad(E)=4.140 E(BOND)=722.542 E(ANGL)=266.091 | | E(DIHE)=2866.475 E(IMPR)=71.991 E(VDW )=1908.093 E(ELEC)=-27902.435 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=54.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0002 ----------------------- | Etotal =-22012.922 grad(E)=1.869 E(BOND)=717.244 E(ANGL)=265.176 | | E(DIHE)=2866.606 E(IMPR)=64.301 E(VDW )=1908.875 E(ELEC)=-27896.148 | | E(HARM)=0.000 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=54.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22019.505 grad(E)=1.342 E(BOND)=717.682 E(ANGL)=264.032 | | E(DIHE)=2866.679 E(IMPR)=62.784 E(VDW )=1908.106 E(ELEC)=-27899.683 | | E(HARM)=0.000 E(CDIH)=6.356 E(NCS )=0.000 E(NOE )=54.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-22019.948 grad(E)=1.678 E(BOND)=718.276 E(ANGL)=263.906 | | E(DIHE)=2866.717 E(IMPR)=63.272 E(VDW )=1907.887 E(ELEC)=-27900.867 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=54.538 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-22027.186 grad(E)=1.568 E(BOND)=716.680 E(ANGL)=262.798 | | E(DIHE)=2866.251 E(IMPR)=62.752 E(VDW )=1907.354 E(ELEC)=-27903.910 | | E(HARM)=0.000 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=54.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-22027.786 grad(E)=2.070 E(BOND)=716.550 E(ANGL)=262.680 | | E(DIHE)=2866.088 E(IMPR)=63.842 E(VDW )=1907.210 E(ELEC)=-27905.072 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=54.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22036.748 grad(E)=1.647 E(BOND)=713.833 E(ANGL)=262.526 | | E(DIHE)=2865.242 E(IMPR)=63.162 E(VDW )=1907.000 E(ELEC)=-27909.526 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=54.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22036.938 grad(E)=1.890 E(BOND)=713.649 E(ANGL)=262.709 | | E(DIHE)=2865.109 E(IMPR)=63.819 E(VDW )=1907.009 E(ELEC)=-27910.272 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=54.571 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-22045.548 grad(E)=1.613 E(BOND)=710.248 E(ANGL)=262.690 | | E(DIHE)=2865.076 E(IMPR)=63.458 E(VDW )=1907.162 E(ELEC)=-27915.112 | | E(HARM)=0.000 E(CDIH)=6.367 E(NCS )=0.000 E(NOE )=54.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22045.686 grad(E)=1.825 E(BOND)=710.086 E(ANGL)=262.868 | | E(DIHE)=2865.083 E(IMPR)=63.937 E(VDW )=1907.222 E(ELEC)=-27915.805 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=54.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22046.674 grad(E)=3.305 E(BOND)=708.629 E(ANGL)=263.200 | | E(DIHE)=2864.914 E(IMPR)=68.053 E(VDW )=1908.102 E(ELEC)=-27920.287 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=54.488 | | 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= -0.0001 ----------------------- | Etotal =-22050.013 grad(E)=1.541 E(BOND)=708.682 E(ANGL)=262.717 | | E(DIHE)=2864.985 E(IMPR)=63.382 E(VDW )=1907.623 E(ELEC)=-27918.194 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=54.518 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-22054.612 grad(E)=1.018 E(BOND)=707.428 E(ANGL)=261.961 | | E(DIHE)=2864.700 E(IMPR)=62.361 E(VDW )=1907.966 E(ELEC)=-27919.721 | | E(HARM)=0.000 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=54.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-22056.024 grad(E)=1.345 E(BOND)=707.079 E(ANGL)=261.820 | | E(DIHE)=2864.468 E(IMPR)=62.773 E(VDW )=1908.365 E(ELEC)=-27921.151 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=54.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-22062.571 grad(E)=1.089 E(BOND)=706.469 E(ANGL)=260.573 | | E(DIHE)=2864.280 E(IMPR)=61.807 E(VDW )=1909.048 E(ELEC)=-27925.346 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=54.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-22064.091 grad(E)=1.623 E(BOND)=707.119 E(ANGL)=260.429 | | E(DIHE)=2864.187 E(IMPR)=62.389 E(VDW )=1909.705 E(ELEC)=-27928.545 | | E(HARM)=0.000 E(CDIH)=6.299 E(NCS )=0.000 E(NOE )=54.325 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-22067.548 grad(E)=2.871 E(BOND)=710.076 E(ANGL)=260.415 | | E(DIHE)=2863.349 E(IMPR)=65.802 E(VDW )=1911.736 E(ELEC)=-27939.566 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=54.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-22069.225 grad(E)=1.728 E(BOND)=708.501 E(ANGL)=260.078 | | E(DIHE)=2863.622 E(IMPR)=62.601 E(VDW )=1910.921 E(ELEC)=-27935.569 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=54.388 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22074.726 grad(E)=1.355 E(BOND)=710.476 E(ANGL)=259.952 | | E(DIHE)=2863.153 E(IMPR)=62.370 E(VDW )=1912.395 E(ELEC)=-27943.697 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=54.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22074.755 grad(E)=1.453 E(BOND)=710.721 E(ANGL)=260.005 | | E(DIHE)=2863.123 E(IMPR)=62.571 E(VDW )=1912.521 E(ELEC)=-27944.324 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=54.536 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-22079.840 grad(E)=1.071 E(BOND)=711.521 E(ANGL)=259.253 | | E(DIHE)=2863.039 E(IMPR)=62.012 E(VDW )=1913.746 E(ELEC)=-27950.130 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=54.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-22080.335 grad(E)=1.395 E(BOND)=712.316 E(ANGL)=259.201 | | E(DIHE)=2863.035 E(IMPR)=62.607 E(VDW )=1914.320 E(ELEC)=-27952.583 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=54.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-22083.796 grad(E)=2.133 E(BOND)=713.395 E(ANGL)=258.211 | | E(DIHE)=2862.822 E(IMPR)=63.721 E(VDW )=1916.284 E(ELEC)=-27959.191 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=54.873 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-22084.210 grad(E)=1.570 E(BOND)=712.874 E(ANGL)=258.295 | | E(DIHE)=2862.870 E(IMPR)=62.644 E(VDW )=1915.769 E(ELEC)=-27957.568 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=54.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22088.203 grad(E)=1.185 E(BOND)=713.815 E(ANGL)=257.774 | | E(DIHE)=2862.522 E(IMPR)=61.851 E(VDW )=1917.373 E(ELEC)=-27962.508 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=54.895 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-22088.206 grad(E)=1.221 E(BOND)=713.871 E(ANGL)=257.774 | | E(DIHE)=2862.513 E(IMPR)=61.898 E(VDW )=1917.426 E(ELEC)=-27962.662 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=54.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22091.457 grad(E)=0.974 E(BOND)=714.101 E(ANGL)=257.465 | | E(DIHE)=2862.311 E(IMPR)=61.593 E(VDW )=1918.456 E(ELEC)=-27966.242 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=54.879 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-22091.892 grad(E)=1.338 E(BOND)=714.537 E(ANGL)=257.508 | | E(DIHE)=2862.213 E(IMPR)=62.118 E(VDW )=1919.028 E(ELEC)=-27968.111 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=54.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22095.180 grad(E)=1.338 E(BOND)=715.009 E(ANGL)=257.369 | | E(DIHE)=2862.404 E(IMPR)=62.093 E(VDW )=1920.660 E(ELEC)=-27973.411 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=54.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-22095.219 grad(E)=1.200 E(BOND)=714.895 E(ANGL)=257.335 | | E(DIHE)=2862.382 E(IMPR)=61.866 E(VDW )=1920.492 E(ELEC)=-27972.896 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=54.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-22099.085 grad(E)=0.891 E(BOND)=713.603 E(ANGL)=256.539 | | E(DIHE)=2862.512 E(IMPR)=61.674 E(VDW )=1921.625 E(ELEC)=-27975.735 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=54.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-22100.066 grad(E)=1.285 E(BOND)=713.275 E(ANGL)=256.352 | | E(DIHE)=2862.637 E(IMPR)=62.353 E(VDW )=1922.631 E(ELEC)=-27978.046 | | E(HARM)=0.000 E(CDIH)=5.976 E(NCS )=0.000 E(NOE )=54.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-22100.923 grad(E)=2.460 E(BOND)=711.202 E(ANGL)=256.119 | | E(DIHE)=2862.104 E(IMPR)=65.886 E(VDW )=1924.888 E(ELEC)=-27981.904 | | E(HARM)=0.000 E(CDIH)=5.995 E(NCS )=0.000 E(NOE )=54.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-22102.723 grad(E)=1.218 E(BOND)=711.817 E(ANGL)=255.985 | | E(DIHE)=2862.333 E(IMPR)=62.735 E(VDW )=1923.824 E(ELEC)=-27980.166 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=54.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22105.705 grad(E)=0.795 E(BOND)=710.235 E(ANGL)=255.923 | | E(DIHE)=2862.089 E(IMPR)=62.462 E(VDW )=1924.915 E(ELEC)=-27982.024 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=54.806 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-22105.913 grad(E)=0.980 E(BOND)=709.933 E(ANGL)=256.071 | | E(DIHE)=2862.012 E(IMPR)=62.730 E(VDW )=1925.309 E(ELEC)=-27982.659 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=54.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-22108.004 grad(E)=1.087 E(BOND)=709.423 E(ANGL)=256.310 | | E(DIHE)=2862.219 E(IMPR)=62.387 E(VDW )=1926.469 E(ELEC)=-27985.481 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=54.848 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-22108.004 grad(E)=1.103 E(BOND)=709.422 E(ANGL)=256.318 | | E(DIHE)=2862.222 E(IMPR)=62.400 E(VDW )=1926.487 E(ELEC)=-27985.523 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=54.848 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-22110.031 grad(E)=1.043 E(BOND)=709.830 E(ANGL)=256.469 | | E(DIHE)=2862.451 E(IMPR)=62.101 E(VDW )=1927.701 E(ELEC)=-27989.294 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=54.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-22110.033 grad(E)=1.011 E(BOND)=709.805 E(ANGL)=256.456 | | E(DIHE)=2862.444 E(IMPR)=62.071 E(VDW )=1927.663 E(ELEC)=-27989.181 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=54.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22112.485 grad(E)=0.696 E(BOND)=710.399 E(ANGL)=256.273 | | E(DIHE)=2862.454 E(IMPR)=61.539 E(VDW )=1928.698 E(ELEC)=-27992.534 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=54.832 | | 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= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-22113.148 grad(E)=0.953 E(BOND)=711.323 E(ANGL)=256.394 | | E(DIHE)=2862.482 E(IMPR)=61.746 E(VDW )=1929.632 E(ELEC)=-27995.404 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=54.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-22116.222 grad(E)=0.875 E(BOND)=711.862 E(ANGL)=255.261 | | E(DIHE)=2862.438 E(IMPR)=61.925 E(VDW )=1931.611 E(ELEC)=-27999.753 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=54.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-22116.255 grad(E)=0.968 E(BOND)=712.029 E(ANGL)=255.205 | | E(DIHE)=2862.438 E(IMPR)=62.065 E(VDW )=1931.848 E(ELEC)=-28000.249 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=54.752 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-22116.611 grad(E)=2.120 E(BOND)=712.973 E(ANGL)=254.423 | | E(DIHE)=2862.076 E(IMPR)=64.626 E(VDW )=1934.703 E(ELEC)=-28005.660 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=54.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0002 ----------------------- | Etotal =-22117.903 grad(E)=1.029 E(BOND)=712.295 E(ANGL)=254.649 | | E(DIHE)=2862.238 E(IMPR)=62.388 E(VDW )=1933.333 E(ELEC)=-28003.121 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=54.721 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22120.000 grad(E)=0.726 E(BOND)=712.701 E(ANGL)=254.418 | | E(DIHE)=2862.043 E(IMPR)=62.257 E(VDW )=1934.986 E(ELEC)=-28006.717 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=54.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-22120.169 grad(E)=0.919 E(BOND)=713.028 E(ANGL)=254.440 | | E(DIHE)=2861.976 E(IMPR)=62.507 E(VDW )=1935.624 E(ELEC)=-28008.065 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=54.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-22122.256 grad(E)=0.892 E(BOND)=713.728 E(ANGL)=254.810 | | E(DIHE)=2861.904 E(IMPR)=62.364 E(VDW )=1937.516 E(ELEC)=-28012.917 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=54.643 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-22122.307 grad(E)=1.041 E(BOND)=713.927 E(ANGL)=254.927 | | E(DIHE)=2861.895 E(IMPR)=62.528 E(VDW )=1937.871 E(ELEC)=-28013.804 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=54.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-22123.942 grad(E)=1.182 E(BOND)=714.666 E(ANGL)=255.545 | | E(DIHE)=2861.658 E(IMPR)=62.563 E(VDW )=1940.297 E(ELEC)=-28019.066 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=54.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22124.037 grad(E)=0.937 E(BOND)=714.448 E(ANGL)=255.377 | | E(DIHE)=2861.701 E(IMPR)=62.296 E(VDW )=1939.825 E(ELEC)=-28018.066 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=54.616 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-22125.780 grad(E)=0.716 E(BOND)=714.202 E(ANGL)=255.251 | | E(DIHE)=2861.443 E(IMPR)=61.944 E(VDW )=1941.586 E(ELEC)=-28020.601 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=54.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-22125.892 grad(E)=0.897 E(BOND)=714.229 E(ANGL)=255.278 | | E(DIHE)=2861.367 E(IMPR)=62.085 E(VDW )=1942.172 E(ELEC)=-28021.426 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=54.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-22127.609 grad(E)=0.902 E(BOND)=713.328 E(ANGL)=254.708 | | E(DIHE)=2861.230 E(IMPR)=61.951 E(VDW )=1944.538 E(ELEC)=-28023.840 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=54.665 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22127.609 grad(E)=0.909 E(BOND)=713.323 E(ANGL)=254.706 | | E(DIHE)=2861.229 E(IMPR)=61.958 E(VDW )=1944.557 E(ELEC)=-28023.859 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=54.665 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-22129.436 grad(E)=0.715 E(BOND)=712.544 E(ANGL)=254.124 | | E(DIHE)=2861.253 E(IMPR)=61.761 E(VDW )=1946.991 E(ELEC)=-28026.680 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=54.722 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-22129.444 grad(E)=0.761 E(BOND)=712.522 E(ANGL)=254.103 | | E(DIHE)=2861.257 E(IMPR)=61.807 E(VDW )=1947.160 E(ELEC)=-28026.872 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=54.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22131.003 grad(E)=0.714 E(BOND)=712.342 E(ANGL)=253.839 | | E(DIHE)=2861.370 E(IMPR)=61.885 E(VDW )=1948.935 E(ELEC)=-28029.954 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=54.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-22131.080 grad(E)=0.887 E(BOND)=712.384 E(ANGL)=253.834 | | E(DIHE)=2861.405 E(IMPR)=62.081 E(VDW )=1949.436 E(ELEC)=-28030.805 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=54.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22131.900 grad(E)=1.254 E(BOND)=712.449 E(ANGL)=253.995 | | E(DIHE)=2861.473 E(IMPR)=62.702 E(VDW )=1951.736 E(ELEC)=-28034.793 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=54.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-22132.171 grad(E)=0.783 E(BOND)=712.350 E(ANGL)=253.882 | | E(DIHE)=2861.447 E(IMPR)=62.104 E(VDW )=1950.961 E(ELEC)=-28033.468 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=54.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22133.463 grad(E)=0.543 E(BOND)=711.992 E(ANGL)=253.866 | | E(DIHE)=2861.340 E(IMPR)=61.891 E(VDW )=1952.238 E(ELEC)=-28035.287 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=54.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-22133.983 grad(E)=0.733 E(BOND)=711.895 E(ANGL)=254.056 | | E(DIHE)=2861.226 E(IMPR)=62.017 E(VDW )=1953.741 E(ELEC)=-28037.379 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=54.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-22135.477 grad(E)=1.019 E(BOND)=711.428 E(ANGL)=253.819 | | E(DIHE)=2861.178 E(IMPR)=62.248 E(VDW )=1956.378 E(ELEC)=-28040.966 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=54.607 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-22135.485 grad(E)=0.949 E(BOND)=711.434 E(ANGL)=253.817 | | E(DIHE)=2861.180 E(IMPR)=62.173 E(VDW )=1956.197 E(ELEC)=-28040.723 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=54.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22136.839 grad(E)=0.805 E(BOND)=711.862 E(ANGL)=253.763 | | E(DIHE)=2861.252 E(IMPR)=61.933 E(VDW )=1958.779 E(ELEC)=-28044.875 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=54.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-22136.852 grad(E)=0.728 E(BOND)=711.797 E(ANGL)=253.747 | | E(DIHE)=2861.244 E(IMPR)=61.873 E(VDW )=1958.543 E(ELEC)=-28044.500 | | E(HARM)=0.000 E(CDIH)=5.898 E(NCS )=0.000 E(NOE )=54.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22138.089 grad(E)=0.508 E(BOND)=712.480 E(ANGL)=253.649 | | E(DIHE)=2861.248 E(IMPR)=61.848 E(VDW )=1959.861 E(ELEC)=-28047.592 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=54.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0002 ----------------------- | Etotal =-22138.536 grad(E)=0.706 E(BOND)=713.490 E(ANGL)=253.750 | | E(DIHE)=2861.262 E(IMPR)=62.141 E(VDW )=1961.287 E(ELEC)=-28050.871 | | E(HARM)=0.000 E(CDIH)=5.921 E(NCS )=0.000 E(NOE )=54.485 | | 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= 93 ------ stepsize= 0.0004 ----------------------- | Etotal =-22139.520 grad(E)=1.155 E(BOND)=714.805 E(ANGL)=253.694 | | E(DIHE)=2861.075 E(IMPR)=62.888 E(VDW )=1964.056 E(ELEC)=-28056.324 | | E(HARM)=0.000 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=54.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-22139.682 grad(E)=0.817 E(BOND)=714.356 E(ANGL)=253.656 | | E(DIHE)=2861.123 E(IMPR)=62.413 E(VDW )=1963.291 E(ELEC)=-28054.836 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=54.470 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22140.766 grad(E)=0.781 E(BOND)=714.810 E(ANGL)=253.447 | | E(DIHE)=2861.047 E(IMPR)=62.486 E(VDW )=1965.358 E(ELEC)=-28058.173 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=54.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-22140.769 grad(E)=0.739 E(BOND)=714.774 E(ANGL)=253.450 | | E(DIHE)=2861.051 E(IMPR)=62.445 E(VDW )=1965.249 E(ELEC)=-28057.998 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=54.482 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22141.966 grad(E)=0.568 E(BOND)=714.683 E(ANGL)=253.159 | | E(DIHE)=2861.017 E(IMPR)=62.229 E(VDW )=1966.817 E(ELEC)=-28060.218 | | E(HARM)=0.000 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=54.527 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-22142.118 grad(E)=0.767 E(BOND)=714.742 E(ANGL)=253.088 | | E(DIHE)=2861.004 E(IMPR)=62.368 E(VDW )=1967.622 E(ELEC)=-28061.337 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=54.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-22143.233 grad(E)=0.985 E(BOND)=714.943 E(ANGL)=252.885 | | E(DIHE)=2860.953 E(IMPR)=62.525 E(VDW )=1970.078 E(ELEC)=-28065.238 | | E(HARM)=0.000 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=54.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-22143.267 grad(E)=0.832 E(BOND)=714.877 E(ANGL)=252.892 | | E(DIHE)=2860.960 E(IMPR)=62.371 E(VDW )=1969.710 E(ELEC)=-28064.662 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=54.640 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-22144.681 grad(E)=0.583 E(BOND)=715.289 E(ANGL)=252.890 | | E(DIHE)=2861.036 E(IMPR)=61.966 E(VDW )=1971.950 E(ELEC)=-28068.521 | | E(HARM)=0.000 E(CDIH)=5.983 E(NCS )=0.000 E(NOE )=54.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-22144.759 grad(E)=0.712 E(BOND)=715.502 E(ANGL)=252.955 | | E(DIHE)=2861.063 E(IMPR)=62.011 E(VDW )=1972.629 E(ELEC)=-28069.669 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=54.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-22145.941 grad(E)=0.722 E(BOND)=715.469 E(ANGL)=252.949 | | E(DIHE)=2861.046 E(IMPR)=62.118 E(VDW )=1974.915 E(ELEC)=-28073.106 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=54.775 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-22145.948 grad(E)=0.777 E(BOND)=715.486 E(ANGL)=252.962 | | E(DIHE)=2861.046 E(IMPR)=62.177 E(VDW )=1975.097 E(ELEC)=-28073.377 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=54.777 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22147.038 grad(E)=0.688 E(BOND)=715.181 E(ANGL)=252.926 | | E(DIHE)=2860.961 E(IMPR)=62.129 E(VDW )=1977.540 E(ELEC)=-28076.362 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=54.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-22147.046 grad(E)=0.633 E(BOND)=715.184 E(ANGL)=252.915 | | E(DIHE)=2860.967 E(IMPR)=62.081 E(VDW )=1977.353 E(ELEC)=-28076.136 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=54.753 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22148.008 grad(E)=0.544 E(BOND)=714.635 E(ANGL)=252.657 | | E(DIHE)=2861.021 E(IMPR)=61.854 E(VDW )=1978.729 E(ELEC)=-28077.506 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=54.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-22148.122 grad(E)=0.743 E(BOND)=714.457 E(ANGL)=252.598 | | E(DIHE)=2861.052 E(IMPR)=61.921 E(VDW )=1979.399 E(ELEC)=-28078.165 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=54.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-22148.928 grad(E)=0.892 E(BOND)=714.111 E(ANGL)=252.600 | | E(DIHE)=2861.189 E(IMPR)=61.831 E(VDW )=1981.349 E(ELEC)=-28080.630 | | E(HARM)=0.000 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=54.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22148.982 grad(E)=0.696 E(BOND)=714.140 E(ANGL)=252.574 | | E(DIHE)=2861.160 E(IMPR)=61.707 E(VDW )=1980.954 E(ELEC)=-28080.136 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=54.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22149.995 grad(E)=0.472 E(BOND)=714.136 E(ANGL)=252.795 | | E(DIHE)=2861.186 E(IMPR)=61.513 E(VDW )=1982.368 E(ELEC)=-28082.497 | | E(HARM)=0.000 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=54.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-22150.169 grad(E)=0.620 E(BOND)=714.258 E(ANGL)=253.015 | | E(DIHE)=2861.209 E(IMPR)=61.611 E(VDW )=1983.258 E(ELEC)=-28083.960 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=54.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-22151.365 grad(E)=0.534 E(BOND)=714.629 E(ANGL)=253.351 | | E(DIHE)=2861.118 E(IMPR)=61.525 E(VDW )=1985.077 E(ELEC)=-28087.437 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=54.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-22151.443 grad(E)=0.678 E(BOND)=714.846 E(ANGL)=253.523 | | E(DIHE)=2861.094 E(IMPR)=61.630 E(VDW )=1985.678 E(ELEC)=-28088.569 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=54.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-22152.053 grad(E)=1.189 E(BOND)=715.533 E(ANGL)=253.320 | | E(DIHE)=2861.150 E(IMPR)=62.212 E(VDW )=1987.959 E(ELEC)=-28092.576 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=54.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-22152.280 grad(E)=0.748 E(BOND)=715.225 E(ANGL)=253.341 | | E(DIHE)=2861.129 E(IMPR)=61.714 E(VDW )=1987.171 E(ELEC)=-28091.207 | | E(HARM)=0.000 E(CDIH)=5.918 E(NCS )=0.000 E(NOE )=54.428 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-22153.326 grad(E)=0.485 E(BOND)=715.579 E(ANGL)=252.917 | | E(DIHE)=2861.274 E(IMPR)=61.547 E(VDW )=1988.572 E(ELEC)=-28093.520 | | E(HARM)=0.000 E(CDIH)=5.958 E(NCS )=0.000 E(NOE )=54.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-22153.395 grad(E)=0.592 E(BOND)=715.775 E(ANGL)=252.831 | | E(DIHE)=2861.325 E(IMPR)=61.620 E(VDW )=1989.042 E(ELEC)=-28094.285 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=54.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22154.332 grad(E)=0.531 E(BOND)=715.884 E(ANGL)=252.727 | | E(DIHE)=2861.330 E(IMPR)=61.690 E(VDW )=1990.206 E(ELEC)=-28096.265 | | E(HARM)=0.000 E(CDIH)=5.818 E(NCS )=0.000 E(NOE )=54.279 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-22154.457 grad(E)=0.744 E(BOND)=716.048 E(ANGL)=252.739 | | E(DIHE)=2861.337 E(IMPR)=61.890 E(VDW )=1990.821 E(ELEC)=-28097.296 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=54.257 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-22155.085 grad(E)=0.960 E(BOND)=716.667 E(ANGL)=252.890 | | E(DIHE)=2861.285 E(IMPR)=62.163 E(VDW )=1992.675 E(ELEC)=-28100.652 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=54.212 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-22155.211 grad(E)=0.648 E(BOND)=716.438 E(ANGL)=252.814 | | E(DIHE)=2861.299 E(IMPR)=61.868 E(VDW )=1992.132 E(ELEC)=-28099.680 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=54.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22156.087 grad(E)=0.455 E(BOND)=716.663 E(ANGL)=252.733 | | E(DIHE)=2861.273 E(IMPR)=61.720 E(VDW )=1993.148 E(ELEC)=-28101.618 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=54.207 | | 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= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-22156.447 grad(E)=0.624 E(BOND)=717.136 E(ANGL)=252.786 | | E(DIHE)=2861.251 E(IMPR)=61.796 E(VDW )=1994.356 E(ELEC)=-28103.883 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=54.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-22157.334 grad(E)=0.834 E(BOND)=717.207 E(ANGL)=252.532 | | E(DIHE)=2861.312 E(IMPR)=61.889 E(VDW )=1996.398 E(ELEC)=-28106.780 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=54.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-22157.381 grad(E)=0.672 E(BOND)=717.149 E(ANGL)=252.548 | | E(DIHE)=2861.299 E(IMPR)=61.746 E(VDW )=1996.019 E(ELEC)=-28106.250 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=54.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22158.259 grad(E)=0.616 E(BOND)=716.705 E(ANGL)=252.243 | | E(DIHE)=2861.450 E(IMPR)=61.643 E(VDW )=1997.626 E(ELEC)=-28107.930 | | E(HARM)=0.000 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=54.210 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-22158.262 grad(E)=0.580 E(BOND)=716.718 E(ANGL)=252.252 | | E(DIHE)=2861.441 E(IMPR)=61.620 E(VDW )=1997.535 E(ELEC)=-28107.836 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=54.208 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22159.055 grad(E)=0.518 E(BOND)=716.120 E(ANGL)=252.046 | | E(DIHE)=2861.485 E(IMPR)=61.511 E(VDW )=1998.710 E(ELEC)=-28108.935 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=54.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-22159.104 grad(E)=0.654 E(BOND)=715.979 E(ANGL)=252.014 | | E(DIHE)=2861.501 E(IMPR)=61.586 E(VDW )=1999.090 E(ELEC)=-28109.285 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=54.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22159.770 grad(E)=0.744 E(BOND)=715.582 E(ANGL)=251.986 | | E(DIHE)=2861.513 E(IMPR)=61.608 E(VDW )=2000.658 E(ELEC)=-28111.280 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=54.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-22159.801 grad(E)=0.604 E(BOND)=715.623 E(ANGL)=251.973 | | E(DIHE)=2861.510 E(IMPR)=61.510 E(VDW )=2000.384 E(ELEC)=-28110.936 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=54.346 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-22160.574 grad(E)=0.438 E(BOND)=715.557 E(ANGL)=251.986 | | E(DIHE)=2861.566 E(IMPR)=61.325 E(VDW )=2001.578 E(ELEC)=-28112.837 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=54.416 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-22160.679 grad(E)=0.578 E(BOND)=715.603 E(ANGL)=252.049 | | E(DIHE)=2861.598 E(IMPR)=61.377 E(VDW )=2002.216 E(ELEC)=-28113.839 | | E(HARM)=0.000 E(CDIH)=5.864 E(NCS )=0.000 E(NOE )=54.454 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-22161.449 grad(E)=0.703 E(BOND)=715.675 E(ANGL)=251.758 | | E(DIHE)=2861.670 E(IMPR)=61.560 E(VDW )=2003.928 E(ELEC)=-28116.349 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=54.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-22161.451 grad(E)=0.664 E(BOND)=715.661 E(ANGL)=251.767 | | E(DIHE)=2861.666 E(IMPR)=61.525 E(VDW )=2003.835 E(ELEC)=-28116.214 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=54.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22162.165 grad(E)=0.598 E(BOND)=715.728 E(ANGL)=251.260 | | E(DIHE)=2861.692 E(IMPR)=61.665 E(VDW )=2005.485 E(ELEC)=-28118.310 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=54.628 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-22162.169 grad(E)=0.555 E(BOND)=715.713 E(ANGL)=251.289 | | E(DIHE)=2861.690 E(IMPR)=61.621 E(VDW )=2005.367 E(ELEC)=-28118.163 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=54.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-22162.896 grad(E)=0.389 E(BOND)=715.661 E(ANGL)=250.863 | | E(DIHE)=2861.797 E(IMPR)=61.491 E(VDW )=2006.425 E(ELEC)=-28119.527 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=54.675 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-22163.107 grad(E)=0.533 E(BOND)=715.759 E(ANGL)=250.574 | | E(DIHE)=2861.898 E(IMPR)=61.546 E(VDW )=2007.392 E(ELEC)=-28120.756 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=54.724 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-22163.740 grad(E)=0.828 E(BOND)=716.414 E(ANGL)=250.608 | | E(DIHE)=2861.918 E(IMPR)=61.670 E(VDW )=2009.196 E(ELEC)=-28124.146 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=54.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-22163.789 grad(E)=0.647 E(BOND)=716.236 E(ANGL)=250.574 | | E(DIHE)=2861.913 E(IMPR)=61.539 E(VDW )=2008.814 E(ELEC)=-28123.435 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=54.803 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22164.433 grad(E)=0.561 E(BOND)=716.945 E(ANGL)=250.777 | | E(DIHE)=2861.871 E(IMPR)=61.506 E(VDW )=2010.142 E(ELEC)=-28126.301 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=54.884 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-22164.435 grad(E)=0.531 E(BOND)=716.901 E(ANGL)=250.761 | | E(DIHE)=2861.873 E(IMPR)=61.487 E(VDW )=2010.073 E(ELEC)=-28126.154 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=54.880 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22165.049 grad(E)=0.407 E(BOND)=717.153 E(ANGL)=250.759 | | E(DIHE)=2861.898 E(IMPR)=61.384 E(VDW )=2010.878 E(ELEC)=-28127.741 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=54.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-22165.214 grad(E)=0.589 E(BOND)=717.467 E(ANGL)=250.820 | | E(DIHE)=2861.923 E(IMPR)=61.469 E(VDW )=2011.572 E(ELEC)=-28129.090 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=54.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-22165.732 grad(E)=0.826 E(BOND)=717.669 E(ANGL)=250.543 | | E(DIHE)=2861.973 E(IMPR)=61.553 E(VDW )=2013.014 E(ELEC)=-28131.184 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=55.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-22165.797 grad(E)=0.604 E(BOND)=717.583 E(ANGL)=250.589 | | E(DIHE)=2861.960 E(IMPR)=61.403 E(VDW )=2012.649 E(ELEC)=-28130.661 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=55.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-22166.525 grad(E)=0.411 E(BOND)=717.468 E(ANGL)=250.223 | | E(DIHE)=2861.917 E(IMPR)=61.300 E(VDW )=2013.646 E(ELEC)=-28131.838 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=55.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-22166.572 grad(E)=0.508 E(BOND)=717.480 E(ANGL)=250.137 | | E(DIHE)=2861.905 E(IMPR)=61.363 E(VDW )=2013.976 E(ELEC)=-28132.220 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=55.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22167.286 grad(E)=0.383 E(BOND)=717.440 E(ANGL)=250.136 | | E(DIHE)=2861.865 E(IMPR)=61.272 E(VDW )=2014.856 E(ELEC)=-28133.584 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=55.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-22167.386 grad(E)=0.513 E(BOND)=717.515 E(ANGL)=250.198 | | E(DIHE)=2861.847 E(IMPR)=61.330 E(VDW )=2015.338 E(ELEC)=-28134.318 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=55.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-22167.824 grad(E)=0.890 E(BOND)=717.574 E(ANGL)=250.729 | | E(DIHE)=2861.863 E(IMPR)=61.638 E(VDW )=2016.561 E(ELEC)=-28136.731 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=54.995 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-22167.943 grad(E)=0.588 E(BOND)=717.503 E(ANGL)=250.527 | | E(DIHE)=2861.857 E(IMPR)=61.380 E(VDW )=2016.171 E(ELEC)=-28135.971 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=55.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-22168.554 grad(E)=0.460 E(BOND)=717.420 E(ANGL)=250.872 | | E(DIHE)=2861.802 E(IMPR)=61.299 E(VDW )=2016.986 E(ELEC)=-28137.430 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=54.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-22168.560 grad(E)=0.504 E(BOND)=717.427 E(ANGL)=250.918 | | E(DIHE)=2861.797 E(IMPR)=61.320 E(VDW )=2017.074 E(ELEC)=-28137.586 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=54.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22169.096 grad(E)=0.493 E(BOND)=717.072 E(ANGL)=250.799 | | E(DIHE)=2861.723 E(IMPR)=61.399 E(VDW )=2017.618 E(ELEC)=-28138.169 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=54.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-22169.110 grad(E)=0.576 E(BOND)=717.024 E(ANGL)=250.787 | | E(DIHE)=2861.710 E(IMPR)=61.468 E(VDW )=2017.720 E(ELEC)=-28138.276 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=54.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22169.738 grad(E)=0.413 E(BOND)=716.660 E(ANGL)=250.540 | | E(DIHE)=2861.685 E(IMPR)=61.402 E(VDW )=2018.353 E(ELEC)=-28138.804 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=54.802 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-22169.752 grad(E)=0.470 E(BOND)=716.624 E(ANGL)=250.515 | | E(DIHE)=2861.681 E(IMPR)=61.436 E(VDW )=2018.462 E(ELEC)=-28138.892 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=54.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-22170.328 grad(E)=0.393 E(BOND)=716.572 E(ANGL)=250.579 | | E(DIHE)=2861.671 E(IMPR)=61.402 E(VDW )=2018.968 E(ELEC)=-28139.842 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=54.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-22170.409 grad(E)=0.542 E(BOND)=716.613 E(ANGL)=250.657 | | E(DIHE)=2861.668 E(IMPR)=61.483 E(VDW )=2019.244 E(ELEC)=-28140.351 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=54.721 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-22170.811 grad(E)=0.738 E(BOND)=717.109 E(ANGL)=251.125 | | E(DIHE)=2861.585 E(IMPR)=61.598 E(VDW )=2019.995 E(ELEC)=-28142.402 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=54.661 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-22170.883 grad(E)=0.510 E(BOND)=716.937 E(ANGL)=250.973 | | E(DIHE)=2861.608 E(IMPR)=61.441 E(VDW )=2019.783 E(ELEC)=-28141.829 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=54.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22171.443 grad(E)=0.367 E(BOND)=717.294 E(ANGL)=251.242 | | E(DIHE)=2861.564 E(IMPR)=61.334 E(VDW )=2020.202 E(ELEC)=-28143.250 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=54.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-22171.525 grad(E)=0.488 E(BOND)=717.554 E(ANGL)=251.433 | | E(DIHE)=2861.542 E(IMPR)=61.385 E(VDW )=2020.439 E(ELEC)=-28144.034 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=54.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-22172.074 grad(E)=0.576 E(BOND)=717.814 E(ANGL)=251.533 | | E(DIHE)=2861.586 E(IMPR)=61.295 E(VDW )=2020.910 E(ELEC)=-28145.323 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=54.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22172.076 grad(E)=0.543 E(BOND)=717.792 E(ANGL)=251.522 | | E(DIHE)=2861.583 E(IMPR)=61.281 E(VDW )=2020.882 E(ELEC)=-28145.249 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=54.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-22172.505 grad(E)=0.624 E(BOND)=717.803 E(ANGL)=251.388 | | E(DIHE)=2861.604 E(IMPR)=61.371 E(VDW )=2021.237 E(ELEC)=-28145.940 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=54.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-22172.528 grad(E)=0.502 E(BOND)=717.783 E(ANGL)=251.401 | | E(DIHE)=2861.600 E(IMPR)=61.287 E(VDW )=2021.171 E(ELEC)=-28145.815 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=54.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22173.055 grad(E)=0.340 E(BOND)=717.718 E(ANGL)=251.203 | | E(DIHE)=2861.608 E(IMPR)=61.264 E(VDW )=2021.383 E(ELEC)=-28146.212 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=54.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-22173.150 grad(E)=0.448 E(BOND)=717.753 E(ANGL)=251.122 | | E(DIHE)=2861.615 E(IMPR)=61.351 E(VDW )=2021.525 E(ELEC)=-28146.465 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=54.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-22173.652 grad(E)=0.522 E(BOND)=717.960 E(ANGL)=251.034 | | E(DIHE)=2861.728 E(IMPR)=61.409 E(VDW )=2021.837 E(ELEC)=-28147.558 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=54.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-22173.652 grad(E)=0.533 E(BOND)=717.968 E(ANGL)=251.034 | | E(DIHE)=2861.730 E(IMPR)=61.416 E(VDW )=2021.844 E(ELEC)=-28147.581 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=54.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22174.141 grad(E)=0.466 E(BOND)=718.152 E(ANGL)=250.995 | | E(DIHE)=2861.795 E(IMPR)=61.430 E(VDW )=2022.173 E(ELEC)=-28148.664 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=54.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-22174.141 grad(E)=0.453 E(BOND)=718.144 E(ANGL)=250.994 | | E(DIHE)=2861.793 E(IMPR)=61.422 E(VDW )=2022.164 E(ELEC)=-28148.635 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=54.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22174.622 grad(E)=0.335 E(BOND)=717.850 E(ANGL)=250.832 | | E(DIHE)=2861.828 E(IMPR)=61.396 E(VDW )=2022.398 E(ELEC)=-28148.902 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=54.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-22174.728 grad(E)=0.465 E(BOND)=717.717 E(ANGL)=250.763 | | E(DIHE)=2861.856 E(IMPR)=61.477 E(VDW )=2022.577 E(ELEC)=-28149.097 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=54.444 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-22175.027 grad(E)=0.753 E(BOND)=716.990 E(ANGL)=250.533 | | E(DIHE)=2861.950 E(IMPR)=61.615 E(VDW )=2022.898 E(ELEC)=-28148.999 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=54.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-22175.122 grad(E)=0.482 E(BOND)=717.193 E(ANGL)=250.586 | | E(DIHE)=2861.918 E(IMPR)=61.443 E(VDW )=2022.790 E(ELEC)=-28149.033 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=54.486 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22175.573 grad(E)=0.396 E(BOND)=716.711 E(ANGL)=250.509 | | E(DIHE)=2861.936 E(IMPR)=61.313 E(VDW )=2022.993 E(ELEC)=-28149.044 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=54.530 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-22175.583 grad(E)=0.454 E(BOND)=716.646 E(ANGL)=250.507 | | E(DIHE)=2861.940 E(IMPR)=61.326 E(VDW )=2023.029 E(ELEC)=-28149.045 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=54.538 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-22175.999 grad(E)=0.474 E(BOND)=716.571 E(ANGL)=250.613 | | E(DIHE)=2861.919 E(IMPR)=61.283 E(VDW )=2023.218 E(ELEC)=-28149.704 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=54.578 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-22175.999 grad(E)=0.475 E(BOND)=716.571 E(ANGL)=250.613 | | E(DIHE)=2861.919 E(IMPR)=61.283 E(VDW )=2023.218 E(ELEC)=-28149.705 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=54.578 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-22176.452 grad(E)=0.393 E(BOND)=716.791 E(ANGL)=250.749 | | E(DIHE)=2861.869 E(IMPR)=61.300 E(VDW )=2023.415 E(ELEC)=-28150.769 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=54.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-22176.455 grad(E)=0.428 E(BOND)=716.822 E(ANGL)=250.768 | | E(DIHE)=2861.864 E(IMPR)=61.324 E(VDW )=2023.435 E(ELEC)=-28150.873 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=54.615 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-22176.936 grad(E)=0.333 E(BOND)=716.969 E(ANGL)=250.743 | | E(DIHE)=2861.793 E(IMPR)=61.395 E(VDW )=2023.587 E(ELEC)=-28151.623 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=54.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-22176.987 grad(E)=0.438 E(BOND)=717.088 E(ANGL)=250.765 | | E(DIHE)=2861.763 E(IMPR)=61.496 E(VDW )=2023.659 E(ELEC)=-28151.960 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=54.649 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 809828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-22177.247 grad(E)=0.768 E(BOND)=717.153 E(ANGL)=250.558 | | E(DIHE)=2861.735 E(IMPR)=61.889 E(VDW )=2023.800 E(ELEC)=-28152.543 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=54.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-22177.339 grad(E)=0.488 E(BOND)=717.100 E(ANGL)=250.608 | | E(DIHE)=2861.743 E(IMPR)=61.633 E(VDW )=2023.750 E(ELEC)=-28152.347 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=54.668 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22177.776 grad(E)=0.341 E(BOND)=717.125 E(ANGL)=250.472 | | E(DIHE)=2861.751 E(IMPR)=61.606 E(VDW )=2023.819 E(ELEC)=-28152.712 | | E(HARM)=0.000 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=54.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-22177.802 grad(E)=0.418 E(BOND)=717.163 E(ANGL)=250.450 | | E(DIHE)=2861.755 E(IMPR)=61.652 E(VDW )=2023.842 E(ELEC)=-28152.825 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=54.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22178.215 grad(E)=0.391 E(BOND)=717.417 E(ANGL)=250.514 | | E(DIHE)=2861.756 E(IMPR)=61.599 E(VDW )=2023.898 E(ELEC)=-28153.591 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=54.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-22178.235 grad(E)=0.484 E(BOND)=717.509 E(ANGL)=250.546 | | E(DIHE)=2861.757 E(IMPR)=61.635 E(VDW )=2023.915 E(ELEC)=-28153.802 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=54.669 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22178.588 grad(E)=0.512 E(BOND)=717.998 E(ANGL)=250.802 | | E(DIHE)=2861.758 E(IMPR)=61.577 E(VDW )=2024.017 E(ELEC)=-28154.964 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=54.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-22178.601 grad(E)=0.426 E(BOND)=717.908 E(ANGL)=250.753 | | E(DIHE)=2861.757 E(IMPR)=61.543 E(VDW )=2024.000 E(ELEC)=-28154.782 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=54.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22178.980 grad(E)=0.291 E(BOND)=718.049 E(ANGL)=250.864 | | E(DIHE)=2861.801 E(IMPR)=61.408 E(VDW )=2024.069 E(ELEC)=-28155.349 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=54.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-22179.036 grad(E)=0.378 E(BOND)=718.173 E(ANGL)=250.954 | | E(DIHE)=2861.827 E(IMPR)=61.403 E(VDW )=2024.110 E(ELEC)=-28155.660 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=54.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-22179.419 grad(E)=0.381 E(BOND)=717.886 E(ANGL)=250.722 | | E(DIHE)=2861.869 E(IMPR)=61.386 E(VDW )=2024.174 E(ELEC)=-28155.580 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=54.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-22179.426 grad(E)=0.435 E(BOND)=717.855 E(ANGL)=250.696 | | E(DIHE)=2861.876 E(IMPR)=61.409 E(VDW )=2024.184 E(ELEC)=-28155.567 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=54.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.764 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.377 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.237 E(NOE)= 2.813 ========== spectrum 1 restraint 275 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.932 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.222 E(NOE)= 2.454 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.352 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.272 E(NOE)= 3.698 ========== spectrum 1 restraint 1381 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.778 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.208 E(NOE)= 2.170 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 5 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 5 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.919 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.119 E(NOE)= 0.706 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.939 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.139 E(NOE)= 0.966 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.988 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.128 E(NOE)= 0.819 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.975 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.115 E(NOE)= 0.666 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.764 ========== spectrum 1 restraint 39 ========== set-i-atoms 108 VAL HA set-j-atoms 108 VAL HB R= 2.982 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.152 E(NOE)= 1.152 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.927 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.157 E(NOE)= 1.234 ========== spectrum 1 restraint 71 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.363 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.193 E(NOE)= 1.862 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.418 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.178 E(NOE)= 1.580 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.377 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.237 E(NOE)= 2.813 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.228 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.118 E(NOE)= 0.692 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.369 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.159 E(NOE)= 1.272 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.580 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.130 E(NOE)= 0.846 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.618 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.168 E(NOE)= 1.404 ========== spectrum 1 restraint 134 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.562 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.112 E(NOE)= 0.626 ========== spectrum 1 restraint 135 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.508 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.118 E(NOE)= 0.692 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.464 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.164 E(NOE)= 1.341 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.477 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.177 E(NOE)= 1.566 ========== spectrum 1 restraint 191 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.557 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.107 E(NOE)= 0.574 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.523 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.103 E(NOE)= 0.528 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.444 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.174 E(NOE)= 1.522 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.720 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.170 E(NOE)= 1.439 ========== spectrum 1 restraint 204 ========== set-i-atoms 114 GLU HA set-j-atoms 117 SER HN R= 3.257 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.117 E(NOE)= 0.684 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.285 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.115 E(NOE)= 0.658 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.915 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.145 E(NOE)= 1.049 ========== spectrum 1 restraint 264 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.932 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.162 E(NOE)= 1.307 ========== spectrum 1 restraint 275 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.932 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.222 E(NOE)= 2.454 ========== spectrum 1 restraint 310 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.812 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.112 E(NOE)= 0.626 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.501 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.141 E(NOE)= 0.998 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.821 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.121 E(NOE)= 0.738 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.538 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.118 E(NOE)= 0.699 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.606 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.126 E(NOE)= 0.791 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.526 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.106 E(NOE)= 0.567 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.592 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.142 E(NOE)= 1.011 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.908 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.148 E(NOE)= 1.099 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.352 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.272 E(NOE)= 3.698 ========== spectrum 1 restraint 1381 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.778 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.208 E(NOE)= 2.170 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 37 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 37 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 37.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.274029E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.698 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.697952 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.270 1.329 -0.059 0.866 250.000 ( 39 N | 39 CA ) 1.399 1.458 -0.059 0.873 250.000 ( 39 C | 40 N ) 1.276 1.329 -0.053 0.710 250.000 ( 72 C | 73 N ) 1.279 1.329 -0.050 0.637 250.000 ( 81 CB | 81 CG ) 1.571 1.520 0.051 0.662 250.000 ( 95 N | 95 CA ) 1.401 1.458 -0.057 0.804 250.000 ( 95 C | 96 N ) 1.276 1.329 -0.053 0.705 250.000 ( 97 N | 97 CA ) 1.396 1.458 -0.062 0.973 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189641E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 25 HN | 25 N | 25 CA ) 113.558 119.237 -5.678 0.491 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.187 109.283 -5.096 0.396 50.000 ( 31 HN | 31 N | 31 CA ) 113.156 119.237 -6.081 0.563 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.580 109.283 -5.703 0.495 50.000 ( 30 C | 31 N | 31 HN ) 125.281 119.249 6.032 0.554 50.000 ( 35 HB2 | 35 CB | 35 CG ) 113.770 108.588 5.183 0.409 50.000 ( 38 CA | 38 CB | 38 HB2 ) 104.269 109.283 -5.014 0.383 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.552 108.693 5.859 0.523 50.000 ( 63 CB | 63 CG | 63 HG ) 103.322 109.249 -5.927 0.535 50.000 ( 74 N | 74 CA | 74 C ) 105.858 111.140 -5.281 2.124 250.000 ( 81 CA | 81 CB | 81 CG ) 120.287 114.059 6.228 2.954 250.000 ( 81 CB | 81 CG | 81 CD ) 116.535 111.312 5.223 2.078 250.000 ( 95 N | 95 CA | 95 C ) 105.284 111.140 -5.855 2.611 250.000 ( 97 HN | 97 N | 97 CA ) 114.193 119.237 -5.043 0.387 50.000 ( 99 CE | 99 NZ | 99 HZ3 ) 115.100 109.469 5.630 0.483 50.000 ( 105 HN | 105 N | 105 CA ) 113.366 119.237 -5.870 0.525 50.000 ( 104 C | 105 N | 105 HN ) 124.551 119.249 5.302 0.428 50.000 ( 106 N | 106 CA | 106 CB ) 103.660 110.476 -6.816 3.538 250.000 ( 106 CA | 106 CB | 106 CG ) 120.240 114.059 6.181 2.910 250.000 ( 106 CB | 106 CG | 106 HG2 ) 103.675 108.724 -5.049 0.388 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.143 109.283 -7.140 0.776 50.000 ( 123 HN | 123 N | 123 CA ) 111.336 119.237 -7.901 0.951 50.000 ( 122 C | 123 N | 123 HN ) 127.043 119.249 7.794 0.925 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.053 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05308 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 13 CA | 13 C | 14 N | 14 CA ) 173.930 180.000 6.070 1.122 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -170.830 180.000 -9.170 2.562 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.671 180.000 5.329 0.865 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -172.217 180.000 -7.783 1.845 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) -174.607 180.000 -5.393 0.886 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.691 180.000 6.309 1.212 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) 174.635 180.000 5.365 0.877 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -173.432 180.000 -6.568 1.314 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.389 180.000 -5.611 0.959 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.127 180.000 -6.873 1.439 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) 174.451 180.000 5.549 0.938 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -173.641 180.000 -6.359 1.232 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.173 180.000 5.827 1.034 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.132 180.000 -5.868 1.049 100.000 0 ( 105 CA | 105 C | 106 N | 106 CA ) -172.296 180.000 -7.704 1.808 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 169.356 180.000 10.644 3.451 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.247 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.24667 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($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 6034 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 6034 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 202968 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4419.305 grad(E)=2.608 E(BOND)=63.852 E(ANGL)=199.451 | | E(DIHE)=572.375 E(IMPR)=61.409 E(VDW )=-544.745 E(ELEC)=-4831.768 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=54.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 6034 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/refined_input/refined_20.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 6034 current= 0 HEAP: maximum use= 2752955 current use= 822672 X-PLOR: total CPU time= 1142.6900 s X-PLOR: entry time at 01:14:56 11-Sep-04 X-PLOR: exit time at 01:33:59 11-Sep-04