XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 09:26:40 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_14.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_14.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_14.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_14.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:11-Sep-04 09:27:32 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c84/analyzed_input/analyzed_14.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -260.697 COOR>REMARK E-NOE_restraints: 47.6003 COOR>REMARK E-CDIH_restraints: 4.04569 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.546578E-02 COOR>REMARK RMS-CDIH_restraints: 0.599126 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 1 1 3 25 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:23:23 created by user: COOR>ATOM 1 HA MET 1 1.688 -0.786 -1.877 1.00 0.00 COOR>ATOM 2 CB MET 1 1.893 1.347 -1.949 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:04:28 $ X-PLOR>!$RCSfile: waterrefine14.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 63.457000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.345000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.402000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -49.191000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 18.347000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -21.875000 X-PLOR>evaluate ($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= 1981(MAXA= 36000) NBOND= 1999(MAXB= 36000) NTHETA= 3615(MAXT= 36000) NGRP= 135(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= 2629(MAXA= 36000) NBOND= 2431(MAXB= 36000) NTHETA= 3831(MAXT= 36000) NGRP= 351(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= 2122(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 182(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= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(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= 2122(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 182(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= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(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= 2122(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 182(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= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(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= 2128(MAXA= 36000) NBOND= 2097(MAXB= 36000) NTHETA= 3664(MAXT= 36000) NGRP= 184(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= 2776(MAXA= 36000) NBOND= 2529(MAXB= 36000) NTHETA= 3880(MAXT= 36000) NGRP= 400(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= 2317(MAXA= 36000) NBOND= 2223(MAXB= 36000) NTHETA= 3727(MAXT= 36000) NGRP= 247(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= 2965(MAXA= 36000) NBOND= 2655(MAXB= 36000) NTHETA= 3943(MAXT= 36000) NGRP= 463(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= 2344(MAXA= 36000) NBOND= 2241(MAXB= 36000) NTHETA= 3736(MAXT= 36000) NGRP= 256(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= 2992(MAXA= 36000) NBOND= 2673(MAXB= 36000) NTHETA= 3952(MAXT= 36000) NGRP= 472(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= 2344(MAXA= 36000) NBOND= 2241(MAXB= 36000) NTHETA= 3736(MAXT= 36000) NGRP= 256(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= 2992(MAXA= 36000) NBOND= 2673(MAXB= 36000) NTHETA= 3952(MAXT= 36000) NGRP= 472(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= 2353(MAXA= 36000) NBOND= 2247(MAXB= 36000) NTHETA= 3739(MAXT= 36000) NGRP= 259(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= 3001(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 475(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= 2422(MAXA= 36000) NBOND= 2293(MAXB= 36000) NTHETA= 3762(MAXT= 36000) NGRP= 282(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= 3070(MAXA= 36000) NBOND= 2725(MAXB= 36000) NTHETA= 3978(MAXT= 36000) NGRP= 498(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= 2446(MAXA= 36000) NBOND= 2309(MAXB= 36000) NTHETA= 3770(MAXT= 36000) NGRP= 290(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= 3094(MAXA= 36000) NBOND= 2741(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 506(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= 2446(MAXA= 36000) NBOND= 2309(MAXB= 36000) NTHETA= 3770(MAXT= 36000) NGRP= 290(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= 3094(MAXA= 36000) NBOND= 2741(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 506(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= 2491(MAXA= 36000) NBOND= 2339(MAXB= 36000) NTHETA= 3785(MAXT= 36000) NGRP= 305(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= 3139(MAXA= 36000) NBOND= 2771(MAXB= 36000) NTHETA= 4001(MAXT= 36000) NGRP= 521(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= 2680(MAXA= 36000) NBOND= 2465(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 368(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= 3328(MAXA= 36000) NBOND= 2897(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 584(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= 2749(MAXA= 36000) NBOND= 2511(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 391(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= 3397(MAXA= 36000) NBOND= 2943(MAXB= 36000) NTHETA= 4087(MAXT= 36000) NGRP= 607(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= 2749(MAXA= 36000) NBOND= 2511(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 391(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= 3397(MAXA= 36000) NBOND= 2943(MAXB= 36000) NTHETA= 4087(MAXT= 36000) NGRP= 607(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= 3157(MAXA= 36000) NBOND= 2783(MAXB= 36000) NTHETA= 4007(MAXT= 36000) NGRP= 527(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= 3805(MAXA= 36000) NBOND= 3215(MAXB= 36000) NTHETA= 4223(MAXT= 36000) NGRP= 743(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= 3163(MAXA= 36000) NBOND= 2787(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 529(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= 3811(MAXA= 36000) NBOND= 3219(MAXB= 36000) NTHETA= 4225(MAXT= 36000) NGRP= 745(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= 3163(MAXA= 36000) NBOND= 2787(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 529(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= 3811(MAXA= 36000) NBOND= 3219(MAXB= 36000) NTHETA= 4225(MAXT= 36000) NGRP= 745(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= 3178(MAXA= 36000) NBOND= 2797(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 534(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= 3826(MAXA= 36000) NBOND= 3229(MAXB= 36000) NTHETA= 4230(MAXT= 36000) NGRP= 750(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= 3295(MAXA= 36000) NBOND= 2875(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 573(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= 3943(MAXA= 36000) NBOND= 3307(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 789(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= 3295(MAXA= 36000) NBOND= 2875(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 573(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= 3943(MAXA= 36000) NBOND= 3307(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 789(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= 3295(MAXA= 36000) NBOND= 2875(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 573(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= 3943(MAXA= 36000) NBOND= 3307(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 789(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= 3412(MAXA= 36000) NBOND= 2953(MAXB= 36000) NTHETA= 4092(MAXT= 36000) NGRP= 612(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3622(MAXA= 36000) NBOND= 3093(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 682(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= 4270(MAXA= 36000) NBOND= 3525(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 898(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= 3739(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 721(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= 4387(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 4417(MAXT= 36000) NGRP= 937(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= 3739(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 721(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= 4387(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 4417(MAXT= 36000) NGRP= 937(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= 3940(MAXA= 36000) NBOND= 3305(MAXB= 36000) NTHETA= 4268(MAXT= 36000) NGRP= 788(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= 4588(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4484(MAXT= 36000) NGRP= 1004(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= 3982(MAXA= 36000) NBOND= 3333(MAXB= 36000) NTHETA= 4282(MAXT= 36000) NGRP= 802(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= 4630(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4498(MAXT= 36000) NGRP= 1018(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= 4216(MAXA= 36000) NBOND= 3489(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 880(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= 4864(MAXA= 36000) NBOND= 3921(MAXB= 36000) NTHETA= 4576(MAXT= 36000) NGRP= 1096(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= 4228(MAXA= 36000) NBOND= 3497(MAXB= 36000) NTHETA= 4364(MAXT= 36000) NGRP= 884(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= 4876(MAXA= 36000) NBOND= 3929(MAXB= 36000) NTHETA= 4580(MAXT= 36000) NGRP= 1100(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= 4324(MAXA= 36000) NBOND= 3561(MAXB= 36000) NTHETA= 4396(MAXT= 36000) NGRP= 916(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= 4972(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 4612(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4558(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4474(MAXT= 36000) NGRP= 994(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= 5206(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4690(MAXT= 36000) NGRP= 1210(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= 4588(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4484(MAXT= 36000) NGRP= 1004(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= 5236(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4700(MAXT= 36000) NGRP= 1220(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= 4588(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4484(MAXT= 36000) NGRP= 1004(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= 5236(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4700(MAXT= 36000) NGRP= 1220(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= 4588(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4484(MAXT= 36000) NGRP= 1004(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= 5236(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4700(MAXT= 36000) NGRP= 1220(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= 4588(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4484(MAXT= 36000) NGRP= 1004(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= 5236(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4700(MAXT= 36000) NGRP= 1220(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= 4588(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4484(MAXT= 36000) NGRP= 1004(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= 5236(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4700(MAXT= 36000) NGRP= 1220(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= 4588(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4484(MAXT= 36000) NGRP= 1004(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= 5236(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4700(MAXT= 36000) NGRP= 1220(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= 4684(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4516(MAXT= 36000) NGRP= 1036(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= 5332(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4732(MAXT= 36000) NGRP= 1252(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= 4873(MAXA= 36000) NBOND= 3927(MAXB= 36000) NTHETA= 4579(MAXT= 36000) NGRP= 1099(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= 5521(MAXA= 36000) NBOND= 4359(MAXB= 36000) NTHETA= 4795(MAXT= 36000) NGRP= 1315(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4972(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 4612(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5620(MAXA= 36000) NBOND= 4425(MAXB= 36000) NTHETA= 4828(MAXT= 36000) NGRP= 1348(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4972(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 4612(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5620(MAXA= 36000) NBOND= 4425(MAXB= 36000) NTHETA= 4828(MAXT= 36000) NGRP= 1348(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5170(MAXA= 36000) NBOND= 4125(MAXB= 36000) NTHETA= 4678(MAXT= 36000) NGRP= 1198(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= 5818(MAXA= 36000) NBOND= 4557(MAXB= 36000) NTHETA= 4894(MAXT= 36000) NGRP= 1414(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5257(MAXA= 36000) NBOND= 4183(MAXB= 36000) NTHETA= 4707(MAXT= 36000) NGRP= 1227(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5446(MAXA= 36000) NBOND= 4309(MAXB= 36000) NTHETA= 4770(MAXT= 36000) NGRP= 1290(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= 6094(MAXA= 36000) NBOND= 4741(MAXB= 36000) NTHETA= 4986(MAXT= 36000) NGRP= 1506(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= 5446(MAXA= 36000) NBOND= 4309(MAXB= 36000) NTHETA= 4770(MAXT= 36000) NGRP= 1290(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= 6094(MAXA= 36000) NBOND= 4741(MAXB= 36000) NTHETA= 4986(MAXT= 36000) NGRP= 1506(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= 5503(MAXA= 36000) NBOND= 4347(MAXB= 36000) NTHETA= 4789(MAXT= 36000) NGRP= 1309(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= 6151(MAXA= 36000) NBOND= 4779(MAXB= 36000) NTHETA= 5005(MAXT= 36000) NGRP= 1525(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= 5698(MAXA= 36000) NBOND= 4477(MAXB= 36000) NTHETA= 4854(MAXT= 36000) NGRP= 1374(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= 6346(MAXA= 36000) NBOND= 4909(MAXB= 36000) NTHETA= 5070(MAXT= 36000) NGRP= 1590(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= 5737(MAXA= 36000) NBOND= 4503(MAXB= 36000) NTHETA= 4867(MAXT= 36000) NGRP= 1387(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= 6385(MAXA= 36000) NBOND= 4935(MAXB= 36000) NTHETA= 5083(MAXT= 36000) NGRP= 1603(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= 5737(MAXA= 36000) NBOND= 4503(MAXB= 36000) NTHETA= 4867(MAXT= 36000) NGRP= 1387(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= 6385(MAXA= 36000) NBOND= 4935(MAXB= 36000) NTHETA= 5083(MAXT= 36000) NGRP= 1603(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= 5737(MAXA= 36000) NBOND= 4503(MAXB= 36000) NTHETA= 4867(MAXT= 36000) NGRP= 1387(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= 6385(MAXA= 36000) NBOND= 4935(MAXB= 36000) NTHETA= 5083(MAXT= 36000) NGRP= 1603(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= 5737(MAXA= 36000) NBOND= 4503(MAXB= 36000) NTHETA= 4867(MAXT= 36000) NGRP= 1387(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= 6385(MAXA= 36000) NBOND= 4935(MAXB= 36000) NTHETA= 5083(MAXT= 36000) NGRP= 1603(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= 5737(MAXA= 36000) NBOND= 4503(MAXB= 36000) NTHETA= 4867(MAXT= 36000) NGRP= 1387(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= 6385(MAXA= 36000) NBOND= 4935(MAXB= 36000) NTHETA= 5083(MAXT= 36000) NGRP= 1603(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= 5737(MAXA= 36000) NBOND= 4503(MAXB= 36000) NTHETA= 4867(MAXT= 36000) NGRP= 1387(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= 6385(MAXA= 36000) NBOND= 4935(MAXB= 36000) NTHETA= 5083(MAXT= 36000) NGRP= 1603(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= 5737(MAXA= 36000) NBOND= 4503(MAXB= 36000) NTHETA= 4867(MAXT= 36000) NGRP= 1387(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= 6385(MAXA= 36000) NBOND= 4935(MAXB= 36000) NTHETA= 5083(MAXT= 36000) NGRP= 1603(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= 5749(MAXA= 36000) NBOND= 4511(MAXB= 36000) NTHETA= 4871(MAXT= 36000) NGRP= 1391(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= 6397(MAXA= 36000) NBOND= 4943(MAXB= 36000) NTHETA= 5087(MAXT= 36000) NGRP= 1607(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= 5749(MAXA= 36000) NBOND= 4511(MAXB= 36000) NTHETA= 4871(MAXT= 36000) NGRP= 1391(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= 6397(MAXA= 36000) NBOND= 4943(MAXB= 36000) NTHETA= 5087(MAXT= 36000) NGRP= 1607(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= 5749(MAXA= 36000) NBOND= 4511(MAXB= 36000) NTHETA= 4871(MAXT= 36000) NGRP= 1391(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= 6397(MAXA= 36000) NBOND= 4943(MAXB= 36000) NTHETA= 5087(MAXT= 36000) NGRP= 1607(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= 5749(MAXA= 36000) NBOND= 4511(MAXB= 36000) NTHETA= 4871(MAXT= 36000) NGRP= 1391(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= 6397(MAXA= 36000) NBOND= 4943(MAXB= 36000) NTHETA= 5087(MAXT= 36000) NGRP= 1607(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= 5836(MAXA= 36000) NBOND= 4569(MAXB= 36000) NTHETA= 4900(MAXT= 36000) NGRP= 1420(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= 6484(MAXA= 36000) NBOND= 5001(MAXB= 36000) NTHETA= 5116(MAXT= 36000) NGRP= 1636(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= 5845(MAXA= 36000) NBOND= 4575(MAXB= 36000) NTHETA= 4903(MAXT= 36000) NGRP= 1423(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= 6493(MAXA= 36000) NBOND= 5007(MAXB= 36000) NTHETA= 5119(MAXT= 36000) NGRP= 1639(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= 5845(MAXA= 36000) NBOND= 4575(MAXB= 36000) NTHETA= 4903(MAXT= 36000) NGRP= 1423(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= 6493(MAXA= 36000) NBOND= 5007(MAXB= 36000) NTHETA= 5119(MAXT= 36000) NGRP= 1639(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= 5845(MAXA= 36000) NBOND= 4575(MAXB= 36000) NTHETA= 4903(MAXT= 36000) NGRP= 1423(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= 6493(MAXA= 36000) NBOND= 5007(MAXB= 36000) NTHETA= 5119(MAXT= 36000) NGRP= 1639(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= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(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= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(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= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(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= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(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= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(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= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(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= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(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= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(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= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(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= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(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= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(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= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(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= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(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= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(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 5860 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 32 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG1 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG2 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB2 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB1 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 80 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ3 ) (resid 75 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HD# ) (resid 87 and name HH2 ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 38 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG# ) (resid 97 and name HD# ) 0.000 0.000 8.720 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB# ) (resid 89 and name HD1# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB# ) (resid 70 and name HB ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5860 SELRPN: 1960 atoms have been selected out of 5860 SELRPN: 1960 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11700 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14948 exclusions, 5050 interactions(1-4) and 9898 GB exclusions NBONDS: found 557710 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11245.326 grad(E)=14.147 E(BOND)=154.974 E(ANGL)=124.186 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1123.212 E(ELEC)=-13643.906 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11335.294 grad(E)=13.041 E(BOND)=159.027 E(ANGL)=130.086 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1114.604 E(ELEC)=-13735.219 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11495.662 grad(E)=12.403 E(BOND)=258.014 E(ANGL)=270.886 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1081.659 E(ELEC)=-14102.429 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11679.581 grad(E)=11.392 E(BOND)=396.332 E(ANGL)=185.918 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1056.954 E(ELEC)=-14314.992 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11758.156 grad(E)=11.697 E(BOND)=651.575 E(ANGL)=134.312 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1030.177 E(ELEC)=-14570.427 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12014.878 grad(E)=11.344 E(BOND)=696.442 E(ANGL)=137.500 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1032.221 E(ELEC)=-14877.249 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12182.328 grad(E)=12.944 E(BOND)=1035.753 E(ANGL)=163.268 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1051.809 E(ELEC)=-15429.366 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12584.933 grad(E)=15.409 E(BOND)=889.272 E(ANGL)=233.121 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1098.007 E(ELEC)=-15801.541 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12586.254 grad(E)=14.979 E(BOND)=889.009 E(ANGL)=216.715 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1093.774 E(ELEC)=-15781.960 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13037.030 grad(E)=13.182 E(BOND)=838.411 E(ANGL)=201.783 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1138.769 E(ELEC)=-16212.201 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13037.031 grad(E)=13.177 E(BOND)=838.311 E(ANGL)=201.538 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1138.690 E(ELEC)=-16211.778 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13208.825 grad(E)=12.144 E(BOND)=558.047 E(ANGL)=181.741 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1125.355 E(ELEC)=-16070.177 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13219.270 grad(E)=11.414 E(BOND)=596.619 E(ANGL)=158.287 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1127.415 E(ELEC)=-16097.799 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13298.759 grad(E)=10.949 E(BOND)=497.888 E(ANGL)=138.320 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1124.185 E(ELEC)=-16055.360 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13317.100 grad(E)=11.285 E(BOND)=443.672 E(ANGL)=143.727 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1122.289 E(ELEC)=-16022.996 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13383.486 grad(E)=11.557 E(BOND)=369.505 E(ANGL)=230.164 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1108.306 E(ELEC)=-16087.668 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13386.339 grad(E)=11.237 E(BOND)=379.378 E(ANGL)=204.482 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1110.376 E(ELEC)=-16076.782 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13489.306 grad(E)=11.090 E(BOND)=333.562 E(ANGL)=198.713 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1103.437 E(ELEC)=-16121.226 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-13587.140 grad(E)=11.992 E(BOND)=340.905 E(ANGL)=198.058 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1099.942 E(ELEC)=-16222.251 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13809.202 grad(E)=12.292 E(BOND)=489.842 E(ANGL)=171.988 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1076.295 E(ELEC)=-16543.534 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13812.066 grad(E)=12.607 E(BOND)=520.283 E(ANGL)=180.628 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1075.385 E(ELEC)=-16584.570 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558136 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13891.915 grad(E)=12.483 E(BOND)=887.233 E(ANGL)=189.422 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1044.649 E(ELEC)=-17009.427 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-13950.809 grad(E)=11.004 E(BOND)=701.143 E(ANGL)=141.640 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1053.460 E(ELEC)=-16843.261 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13996.577 grad(E)=10.822 E(BOND)=636.351 E(ANGL)=140.514 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1050.194 E(ELEC)=-16819.844 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-14032.521 grad(E)=11.134 E(BOND)=554.280 E(ANGL)=146.882 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1044.591 E(ELEC)=-16774.482 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-14081.596 grad(E)=12.056 E(BOND)=490.231 E(ANGL)=209.844 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1057.054 E(ELEC)=-16834.932 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-14091.879 grad(E)=11.291 E(BOND)=503.547 E(ANGL)=173.100 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1052.699 E(ELEC)=-16817.433 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-14174.777 grad(E)=11.188 E(BOND)=470.708 E(ANGL)=181.086 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1075.053 E(ELEC)=-16897.832 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14190.204 grad(E)=11.542 E(BOND)=475.534 E(ANGL)=196.750 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1094.917 E(ELEC)=-16953.613 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14228.206 grad(E)=12.155 E(BOND)=438.499 E(ANGL)=173.395 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1110.612 E(ELEC)=-16946.920 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-14250.215 grad(E)=11.024 E(BOND)=447.454 E(ANGL)=151.582 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1104.060 E(ELEC)=-16949.518 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14302.987 grad(E)=10.832 E(BOND)=460.906 E(ANGL)=147.432 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1109.754 E(ELEC)=-17017.287 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-14376.430 grad(E)=11.479 E(BOND)=588.843 E(ANGL)=171.611 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1139.240 E(ELEC)=-17272.331 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-14379.940 grad(E)=11.158 E(BOND)=557.738 E(ANGL)=160.909 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1133.181 E(ELEC)=-17227.975 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0011 ----------------------- | Etotal =-14452.595 grad(E)=12.103 E(BOND)=688.513 E(ANGL)=191.227 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1174.218 E(ELEC)=-17502.760 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-14463.301 grad(E)=11.389 E(BOND)=639.187 E(ANGL)=167.953 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1160.323 E(ELEC)=-17426.972 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558806 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-14578.220 grad(E)=10.900 E(BOND)=573.852 E(ANGL)=145.993 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1194.280 E(ELEC)=-17488.552 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-14588.308 grad(E)=11.222 E(BOND)=566.653 E(ANGL)=151.686 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1211.687 E(ELEC)=-17514.542 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0008 ----------------------- | Etotal =-14634.572 grad(E)=11.625 E(BOND)=553.944 E(ANGL)=203.695 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1260.251 E(ELEC)=-17648.670 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-14650.831 grad(E)=11.006 E(BOND)=546.822 E(ANGL)=168.237 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1241.751 E(ELEC)=-17603.849 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5860 X-PLOR> vector do (refx=x) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14948 exclusions, 5050 interactions(1-4) and 9898 GB exclusions NBONDS: found 558996 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 =-14650.831 grad(E)=11.006 E(BOND)=546.822 E(ANGL)=168.237 | | E(DIHE)=943.121 E(IMPR)=1.440 E(VDW )=1241.751 E(ELEC)=-17603.849 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14662.855 grad(E)=10.770 E(BOND)=538.534 E(ANGL)=166.898 | | E(DIHE)=943.053 E(IMPR)=0.312 E(VDW )=1240.284 E(ELEC)=-17603.425 | | E(HARM)=0.001 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=47.498 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14686.358 grad(E)=10.184 E(BOND)=520.762 E(ANGL)=163.996 | | E(DIHE)=942.899 E(IMPR)=0.310 E(VDW )=1237.002 E(ELEC)=-17602.475 | | E(HARM)=0.005 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=47.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-14870.738 grad(E)=4.691 E(BOND)=394.888 E(ANGL)=139.563 | | E(DIHE)=940.894 E(IMPR)=0.322 E(VDW )=1195.913 E(ELEC)=-17590.111 | | E(HARM)=0.540 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=44.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14882.183 grad(E)=5.147 E(BOND)=395.910 E(ANGL)=136.957 | | E(DIHE)=940.255 E(IMPR)=0.344 E(VDW )=1183.420 E(ELEC)=-17586.170 | | E(HARM)=0.895 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=43.622 | | 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= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-14968.370 grad(E)=4.065 E(BOND)=372.912 E(ANGL)=127.126 | | E(DIHE)=938.255 E(IMPR)=0.544 E(VDW )=1143.879 E(ELEC)=-17594.417 | | E(HARM)=1.366 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=39.689 | | 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= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-15059.978 grad(E)=6.183 E(BOND)=405.261 E(ANGL)=122.322 | | E(DIHE)=933.194 E(IMPR)=1.781 E(VDW )=1054.440 E(ELEC)=-17614.948 | | E(HARM)=4.090 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=30.837 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-15211.080 grad(E)=5.541 E(BOND)=387.073 E(ANGL)=154.213 | | E(DIHE)=925.360 E(IMPR)=43.521 E(VDW )=944.078 E(ELEC)=-17705.008 | | E(HARM)=12.015 E(CDIH)=8.738 E(NCS )=0.000 E(NOE )=18.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-15211.323 grad(E)=5.982 E(BOND)=394.394 E(ANGL)=160.654 | | E(DIHE)=924.714 E(IMPR)=44.514 E(VDW )=936.097 E(ELEC)=-17712.468 | | E(HARM)=12.953 E(CDIH)=9.674 E(NCS )=0.000 E(NOE )=18.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-15347.357 grad(E)=6.172 E(BOND)=371.498 E(ANGL)=205.355 | | E(DIHE)=914.775 E(IMPR)=46.463 E(VDW )=846.974 E(ELEC)=-17789.838 | | E(HARM)=28.712 E(CDIH)=17.089 E(NCS )=0.000 E(NOE )=11.615 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-15353.316 grad(E)=5.121 E(BOND)=354.984 E(ANGL)=193.366 | | E(DIHE)=916.412 E(IMPR)=45.709 E(VDW )=860.277 E(ELEC)=-17776.795 | | E(HARM)=25.436 E(CDIH)=14.859 E(NCS )=0.000 E(NOE )=12.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-15468.910 grad(E)=4.265 E(BOND)=338.670 E(ANGL)=202.917 | | E(DIHE)=911.557 E(IMPR)=45.051 E(VDW )=824.040 E(ELEC)=-17847.446 | | E(HARM)=36.670 E(CDIH)=8.767 E(NCS )=0.000 E(NOE )=10.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-15470.363 grad(E)=4.703 E(BOND)=346.101 E(ANGL)=206.075 | | E(DIHE)=910.975 E(IMPR)=45.224 E(VDW )=819.990 E(ELEC)=-17856.302 | | E(HARM)=38.327 E(CDIH)=8.516 E(NCS )=0.000 E(NOE )=10.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-15554.742 grad(E)=4.735 E(BOND)=400.018 E(ANGL)=214.489 | | E(DIHE)=908.682 E(IMPR)=42.124 E(VDW )=801.519 E(ELEC)=-17986.424 | | E(HARM)=50.232 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=10.792 | | E(COUP)=0.000 E(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 =-15555.316 grad(E)=4.424 E(BOND)=390.850 E(ANGL)=212.706 | | E(DIHE)=908.849 E(IMPR)=42.202 E(VDW )=802.753 E(ELEC)=-17976.573 | | E(HARM)=49.212 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=10.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-15642.037 grad(E)=3.609 E(BOND)=412.350 E(ANGL)=191.217 | | E(DIHE)=907.555 E(IMPR)=40.937 E(VDW )=786.966 E(ELEC)=-18052.684 | | E(HARM)=58.786 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=11.189 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-15645.082 grad(E)=4.149 E(BOND)=428.765 E(ANGL)=189.739 | | E(DIHE)=907.268 E(IMPR)=41.022 E(VDW )=783.835 E(ELEC)=-18069.839 | | E(HARM)=61.261 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=11.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-15710.851 grad(E)=4.467 E(BOND)=432.957 E(ANGL)=176.964 | | E(DIHE)=905.948 E(IMPR)=41.328 E(VDW )=774.011 E(ELEC)=-18127.947 | | E(HARM)=72.182 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=12.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-15712.073 grad(E)=3.987 E(BOND)=425.645 E(ANGL)=176.772 | | E(DIHE)=906.102 E(IMPR)=41.193 E(VDW )=774.997 E(ELEC)=-18121.014 | | E(HARM)=70.726 E(CDIH)=1.423 E(NCS )=0.000 E(NOE )=12.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-15775.568 grad(E)=3.606 E(BOND)=406.559 E(ANGL)=179.362 | | E(DIHE)=905.288 E(IMPR)=40.267 E(VDW )=773.578 E(ELEC)=-18176.032 | | E(HARM)=79.912 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=13.403 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-15775.633 grad(E)=3.703 E(BOND)=407.313 E(ANGL)=179.940 | | E(DIHE)=905.264 E(IMPR)=40.261 E(VDW )=773.576 E(ELEC)=-18177.845 | | E(HARM)=80.251 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=13.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-15831.719 grad(E)=3.265 E(BOND)=358.683 E(ANGL)=176.237 | | E(DIHE)=904.450 E(IMPR)=40.658 E(VDW )=774.856 E(ELEC)=-18194.204 | | E(HARM)=88.923 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=15.212 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-15831.743 grad(E)=3.320 E(BOND)=358.500 E(ANGL)=176.377 | | E(DIHE)=904.437 E(IMPR)=40.676 E(VDW )=774.910 E(ELEC)=-18194.545 | | E(HARM)=89.127 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=15.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-15878.286 grad(E)=3.431 E(BOND)=337.733 E(ANGL)=166.611 | | E(DIHE)=903.094 E(IMPR)=40.392 E(VDW )=777.582 E(ELEC)=-18220.738 | | E(HARM)=97.030 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=16.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-15878.328 grad(E)=3.520 E(BOND)=338.143 E(ANGL)=166.557 | | E(DIHE)=903.057 E(IMPR)=40.396 E(VDW )=777.694 E(ELEC)=-18221.548 | | E(HARM)=97.300 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=16.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-15936.319 grad(E)=3.045 E(BOND)=339.043 E(ANGL)=163.758 | | E(DIHE)=901.967 E(IMPR)=41.742 E(VDW )=782.037 E(ELEC)=-18292.574 | | E(HARM)=106.585 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=16.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-15939.819 grad(E)=3.704 E(BOND)=349.016 E(ANGL)=166.283 | | E(DIHE)=901.671 E(IMPR)=42.377 E(VDW )=783.806 E(ELEC)=-18315.002 | | E(HARM)=109.894 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=17.257 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-15999.290 grad(E)=3.598 E(BOND)=371.082 E(ANGL)=164.779 | | E(DIHE)=899.986 E(IMPR)=43.870 E(VDW )=789.175 E(ELEC)=-18416.385 | | E(HARM)=125.118 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=18.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-15999.341 grad(E)=3.512 E(BOND)=369.251 E(ANGL)=164.430 | | E(DIHE)=900.031 E(IMPR)=43.802 E(VDW )=788.973 E(ELEC)=-18413.477 | | E(HARM)=124.634 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=18.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-16046.610 grad(E)=3.627 E(BOND)=397.212 E(ANGL)=168.175 | | E(DIHE)=897.659 E(IMPR)=44.434 E(VDW )=793.929 E(ELEC)=-18508.777 | | E(HARM)=139.437 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=18.323 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-16047.133 grad(E)=3.325 E(BOND)=390.720 E(ANGL)=167.005 | | E(DIHE)=897.878 E(IMPR)=44.327 E(VDW )=793.348 E(ELEC)=-18499.723 | | E(HARM)=137.921 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=18.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-16094.416 grad(E)=2.957 E(BOND)=411.614 E(ANGL)=170.881 | | E(DIHE)=896.394 E(IMPR)=45.355 E(VDW )=799.320 E(ELEC)=-18588.131 | | E(HARM)=150.607 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=17.696 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-16095.231 grad(E)=3.270 E(BOND)=419.403 E(ANGL)=172.448 | | E(DIHE)=896.184 E(IMPR)=45.571 E(VDW )=800.357 E(ELEC)=-18601.365 | | E(HARM)=152.656 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=17.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-16141.327 grad(E)=3.449 E(BOND)=416.694 E(ANGL)=174.945 | | E(DIHE)=894.542 E(IMPR)=45.534 E(VDW )=807.507 E(ELEC)=-18666.990 | | E(HARM)=167.747 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=16.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-16141.328 grad(E)=3.464 E(BOND)=416.856 E(ANGL)=175.001 | | E(DIHE)=894.534 E(IMPR)=45.536 E(VDW )=807.549 E(ELEC)=-18667.329 | | E(HARM)=167.831 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=16.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-16193.783 grad(E)=3.025 E(BOND)=401.477 E(ANGL)=178.158 | | E(DIHE)=892.680 E(IMPR)=46.358 E(VDW )=810.759 E(ELEC)=-18726.349 | | E(HARM)=184.581 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=16.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-16194.857 grad(E)=3.397 E(BOND)=404.245 E(ANGL)=180.317 | | E(DIHE)=892.397 E(IMPR)=46.573 E(VDW )=811.514 E(ELEC)=-18736.123 | | E(HARM)=187.584 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=15.925 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-16242.094 grad(E)=3.444 E(BOND)=392.332 E(ANGL)=203.034 | | E(DIHE)=890.295 E(IMPR)=46.418 E(VDW )=812.983 E(ELEC)=-18813.398 | | E(HARM)=208.793 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=15.571 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-16242.392 grad(E)=3.223 E(BOND)=390.571 E(ANGL)=200.560 | | E(DIHE)=890.445 E(IMPR)=46.383 E(VDW )=812.773 E(ELEC)=-18807.707 | | E(HARM)=207.122 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=15.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-16281.947 grad(E)=3.312 E(BOND)=374.746 E(ANGL)=204.814 | | E(DIHE)=888.591 E(IMPR)=47.179 E(VDW )=818.513 E(ELEC)=-18857.948 | | E(HARM)=225.215 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=15.538 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16507.162 grad(E)=3.412 E(BOND)=374.746 E(ANGL)=204.814 | | E(DIHE)=888.591 E(IMPR)=47.179 E(VDW )=818.513 E(ELEC)=-18857.948 | | E(HARM)=0.000 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=15.538 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16516.309 grad(E)=2.857 E(BOND)=369.625 E(ANGL)=203.077 | | E(DIHE)=888.427 E(IMPR)=47.339 E(VDW )=817.726 E(ELEC)=-18859.354 | | E(HARM)=0.004 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=15.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16536.456 grad(E)=2.299 E(BOND)=366.409 E(ANGL)=196.924 | | E(DIHE)=887.639 E(IMPR)=48.144 E(VDW )=813.984 E(ELEC)=-18866.191 | | E(HARM)=0.127 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=15.092 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16557.736 grad(E)=1.718 E(BOND)=367.211 E(ANGL)=189.662 | | E(DIHE)=886.982 E(IMPR)=49.251 E(VDW )=811.323 E(ELEC)=-18878.763 | | E(HARM)=0.274 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=14.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-16569.598 grad(E)=2.543 E(BOND)=382.278 E(ANGL)=183.363 | | E(DIHE)=886.055 E(IMPR)=51.000 E(VDW )=807.615 E(ELEC)=-18897.491 | | E(HARM)=0.734 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=14.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-16601.875 grad(E)=2.531 E(BOND)=395.326 E(ANGL)=182.876 | | E(DIHE)=884.988 E(IMPR)=54.264 E(VDW )=800.374 E(ELEC)=-18939.686 | | E(HARM)=2.292 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=13.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-16601.915 grad(E)=2.445 E(BOND)=394.160 E(ANGL)=182.584 | | E(DIHE)=885.019 E(IMPR)=54.146 E(VDW )=800.598 E(ELEC)=-18938.250 | | E(HARM)=2.219 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=13.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-16633.207 grad(E)=2.228 E(BOND)=396.804 E(ANGL)=190.278 | | E(DIHE)=883.686 E(IMPR)=57.003 E(VDW )=791.282 E(ELEC)=-18974.191 | | E(HARM)=4.572 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=13.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16633.320 grad(E)=2.365 E(BOND)=398.282 E(ANGL)=191.205 | | E(DIHE)=883.606 E(IMPR)=57.209 E(VDW )=790.738 E(ELEC)=-18976.489 | | E(HARM)=4.765 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=13.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-16662.922 grad(E)=2.316 E(BOND)=393.717 E(ANGL)=202.817 | | E(DIHE)=882.543 E(IMPR)=60.361 E(VDW )=784.708 E(ELEC)=-19010.941 | | E(HARM)=8.439 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=13.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16662.923 grad(E)=2.332 E(BOND)=393.837 E(ANGL)=202.931 | | E(DIHE)=882.536 E(IMPR)=60.386 E(VDW )=784.671 E(ELEC)=-19011.183 | | E(HARM)=8.470 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=13.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16692.788 grad(E)=2.311 E(BOND)=381.252 E(ANGL)=214.507 | | E(DIHE)=881.745 E(IMPR)=64.385 E(VDW )=782.990 E(ELEC)=-19046.443 | | E(HARM)=13.706 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=13.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-16692.826 grad(E)=2.394 E(BOND)=381.552 E(ANGL)=215.124 | | E(DIHE)=881.717 E(IMPR)=64.553 E(VDW )=782.961 E(ELEC)=-19047.761 | | E(HARM)=13.936 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=13.527 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-16724.852 grad(E)=2.282 E(BOND)=366.323 E(ANGL)=226.888 | | E(DIHE)=880.101 E(IMPR)=68.540 E(VDW )=782.441 E(ELEC)=-19085.737 | | E(HARM)=21.360 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=13.305 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-16725.020 grad(E)=2.451 E(BOND)=366.742 E(ANGL)=228.253 | | E(DIHE)=879.982 E(IMPR)=68.883 E(VDW )=782.483 E(ELEC)=-19088.715 | | E(HARM)=22.031 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=13.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16757.179 grad(E)=2.427 E(BOND)=367.375 E(ANGL)=242.627 | | E(DIHE)=878.403 E(IMPR)=71.987 E(VDW )=784.891 E(ELEC)=-19150.105 | | E(HARM)=32.120 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=13.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-16757.179 grad(E)=2.430 E(BOND)=367.397 E(ANGL)=242.648 | | E(DIHE)=878.402 E(IMPR)=71.990 E(VDW )=784.894 E(ELEC)=-19150.165 | | E(HARM)=32.131 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=13.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-16780.415 grad(E)=3.092 E(BOND)=391.549 E(ANGL)=256.763 | | E(DIHE)=877.120 E(IMPR)=74.005 E(VDW )=788.266 E(ELEC)=-19228.498 | | E(HARM)=44.064 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=13.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-16782.233 grad(E)=2.382 E(BOND)=381.279 E(ANGL)=252.766 | | E(DIHE)=877.370 E(IMPR)=73.544 E(VDW )=787.410 E(ELEC)=-19211.804 | | E(HARM)=41.310 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=13.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-16817.997 grad(E)=1.981 E(BOND)=394.329 E(ANGL)=255.306 | | E(DIHE)=876.027 E(IMPR)=73.855 E(VDW )=790.549 E(ELEC)=-19274.994 | | E(HARM)=51.226 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=13.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-16829.373 grad(E)=3.119 E(BOND)=422.806 E(ANGL)=262.033 | | E(DIHE)=874.818 E(IMPR)=74.392 E(VDW )=794.644 E(ELEC)=-19337.002 | | E(HARM)=62.358 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=13.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-16878.401 grad(E)=3.057 E(BOND)=442.719 E(ANGL)=271.608 | | E(DIHE)=872.459 E(IMPR)=75.294 E(VDW )=810.875 E(ELEC)=-19458.340 | | E(HARM)=88.483 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=13.657 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-16878.442 grad(E)=3.144 E(BOND)=444.322 E(ANGL)=272.119 | | E(DIHE)=872.391 E(IMPR)=75.336 E(VDW )=811.457 E(ELEC)=-19462.030 | | E(HARM)=89.361 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=13.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-16927.471 grad(E)=3.115 E(BOND)=438.422 E(ANGL)=274.563 | | E(DIHE)=870.445 E(IMPR)=75.764 E(VDW )=834.776 E(ELEC)=-19557.911 | | E(HARM)=120.034 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=13.644 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-16927.471 grad(E)=3.114 E(BOND)=438.413 E(ANGL)=274.560 | | E(DIHE)=870.445 E(IMPR)=75.764 E(VDW )=834.768 E(ELEC)=-19557.880 | | E(HARM)=120.023 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=13.644 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-16977.087 grad(E)=2.927 E(BOND)=409.489 E(ANGL)=276.348 | | E(DIHE)=867.813 E(IMPR)=76.026 E(VDW )=852.490 E(ELEC)=-19626.472 | | E(HARM)=152.117 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=13.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-16977.196 grad(E)=3.063 E(BOND)=409.729 E(ANGL)=276.840 | | E(DIHE)=867.686 E(IMPR)=76.066 E(VDW )=853.425 E(ELEC)=-19629.880 | | E(HARM)=153.834 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=13.555 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17021.209 grad(E)=3.013 E(BOND)=391.532 E(ANGL)=282.955 | | E(DIHE)=864.832 E(IMPR)=76.323 E(VDW )=860.021 E(ELEC)=-19700.533 | | E(HARM)=188.675 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=13.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-17021.515 grad(E)=2.767 E(BOND)=390.291 E(ANGL)=281.883 | | E(DIHE)=865.045 E(IMPR)=76.268 E(VDW )=859.332 E(ELEC)=-19695.043 | | E(HARM)=185.803 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=13.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17054.723 grad(E)=2.579 E(BOND)=386.787 E(ANGL)=279.176 | | E(DIHE)=863.445 E(IMPR)=75.902 E(VDW )=864.123 E(ELEC)=-19752.661 | | E(HARM)=213.096 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=13.486 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17054.954 grad(E)=2.365 E(BOND)=384.982 E(ANGL)=278.968 | | E(DIHE)=863.562 E(IMPR)=75.912 E(VDW )=863.617 E(ELEC)=-19748.206 | | E(HARM)=210.892 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=13.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17084.824 grad(E)=2.003 E(BOND)=388.009 E(ANGL)=273.752 | | E(DIHE)=861.979 E(IMPR)=75.293 E(VDW )=868.999 E(ELEC)=-19798.484 | | E(HARM)=230.051 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=14.087 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-17086.244 grad(E)=2.463 E(BOND)=393.676 E(ANGL)=273.492 | | E(DIHE)=861.569 E(IMPR)=75.182 E(VDW )=870.725 E(ELEC)=-19812.216 | | E(HARM)=235.520 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=14.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-17112.456 grad(E)=2.544 E(BOND)=412.024 E(ANGL)=270.930 | | E(DIHE)=859.525 E(IMPR)=74.812 E(VDW )=882.887 E(ELEC)=-19892.540 | | E(HARM)=261.012 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=15.789 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-17113.192 grad(E)=2.165 E(BOND)=406.319 E(ANGL)=270.457 | | E(DIHE)=859.807 E(IMPR)=74.817 E(VDW )=881.041 E(ELEC)=-19881.104 | | E(HARM)=257.237 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=15.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-17135.426 grad(E)=1.910 E(BOND)=412.491 E(ANGL)=264.053 | | E(DIHE)=858.872 E(IMPR)=74.789 E(VDW )=891.342 E(ELEC)=-19929.036 | | E(HARM)=273.357 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=16.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-17135.560 grad(E)=2.055 E(BOND)=414.257 E(ANGL)=263.816 | | E(DIHE)=858.795 E(IMPR)=74.805 E(VDW )=892.241 E(ELEC)=-19933.070 | | E(HARM)=274.763 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=16.580 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17154.523 grad(E)=2.174 E(BOND)=420.479 E(ANGL)=260.791 | | E(DIHE)=857.487 E(IMPR)=75.006 E(VDW )=899.855 E(ELEC)=-19977.142 | | E(HARM)=289.526 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=17.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-17154.586 grad(E)=2.055 E(BOND)=419.321 E(ANGL)=260.784 | | E(DIHE)=857.557 E(IMPR)=74.984 E(VDW )=899.422 E(ELEC)=-19974.748 | | E(HARM)=288.697 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=17.040 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17175.544 grad(E)=1.819 E(BOND)=422.105 E(ANGL)=263.890 | | E(DIHE)=856.167 E(IMPR)=75.648 E(VDW )=902.864 E(ELEC)=-20017.062 | | E(HARM)=301.449 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=17.173 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26092 -27.79396 -4.13148 velocity [A/ps] : 0.00820 -0.00981 0.00379 ang. mom. [amu A/ps] :-166838.17042 -39924.98461 23529.79311 kin. ener. [Kcal/mol] : 0.06225 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26092 -27.79396 -4.13148 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)=-15733.547 E(kin)=1743.446 temperature=99.811 | | Etotal =-17476.993 grad(E)=1.890 E(BOND)=422.105 E(ANGL)=263.890 | | E(DIHE)=856.167 E(IMPR)=75.648 E(VDW )=902.864 E(ELEC)=-20017.062 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=17.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14139.178 E(kin)=1564.954 temperature=89.593 | | Etotal =-15704.132 grad(E)=16.283 E(BOND)=924.942 E(ANGL)=646.562 | | E(DIHE)=850.940 E(IMPR)=87.598 E(VDW )=879.822 E(ELEC)=-19689.787 | | E(HARM)=569.343 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=21.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14729.510 E(kin)=1490.680 temperature=85.341 | | Etotal =-16220.190 grad(E)=13.500 E(BOND)=738.213 E(ANGL)=535.886 | | E(DIHE)=852.656 E(IMPR)=86.306 E(VDW )=933.706 E(ELEC)=-19828.005 | | E(HARM)=438.433 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=18.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=509.404 E(kin)=183.308 temperature=10.494 | | Etotal =413.913 grad(E)=2.423 E(BOND)=92.017 E(ANGL)=85.280 | | E(DIHE)=2.682 E(IMPR)=3.979 E(VDW )=37.802 E(ELEC)=120.332 | | E(HARM)=197.586 E(CDIH)=1.050 E(NCS )=0.000 E(NOE )=1.475 | | 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 561286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14401.764 E(kin)=1765.355 temperature=101.066 | | Etotal =-16167.119 grad(E)=15.510 E(BOND)=724.012 E(ANGL)=627.049 | | E(DIHE)=844.769 E(IMPR)=90.065 E(VDW )=971.093 E(ELEC)=-20002.927 | | E(HARM)=549.779 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=24.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14240.256 E(kin)=1797.593 temperature=102.911 | | Etotal =-16037.849 grad(E)=14.668 E(BOND)=782.551 E(ANGL)=588.934 | | E(DIHE)=847.565 E(IMPR)=92.223 E(VDW )=928.589 E(ELEC)=-19890.774 | | E(HARM)=585.848 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=22.297 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.344 E(kin)=123.650 temperature=7.079 | | Etotal =151.993 grad(E)=1.626 E(BOND)=84.943 E(ANGL)=67.934 | | E(DIHE)=2.007 E(IMPR)=3.753 E(VDW )=23.345 E(ELEC)=106.487 | | E(HARM)=27.609 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=1.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14484.883 E(kin)=1644.137 temperature=94.126 | | Etotal =-16129.019 grad(E)=14.084 E(BOND)=760.382 E(ANGL)=562.410 | | E(DIHE)=850.110 E(IMPR)=89.265 E(VDW )=931.148 E(ELEC)=-19859.389 | | E(HARM)=512.141 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=20.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=439.678 E(kin)=219.077 temperature=12.542 | | Etotal =324.846 grad(E)=2.144 E(BOND)=91.284 E(ANGL)=81.531 | | E(DIHE)=3.477 E(IMPR)=4.869 E(VDW )=31.521 E(ELEC)=117.876 | | E(HARM)=159.167 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=2.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14387.046 E(kin)=1823.851 temperature=104.414 | | Etotal =-16210.897 grad(E)=13.301 E(BOND)=751.613 E(ANGL)=524.137 | | E(DIHE)=856.994 E(IMPR)=93.245 E(VDW )=900.226 E(ELEC)=-19894.131 | | E(HARM)=530.731 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=21.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14407.591 E(kin)=1745.959 temperature=99.955 | | Etotal =-16153.550 grad(E)=14.242 E(BOND)=762.546 E(ANGL)=570.991 | | E(DIHE)=851.443 E(IMPR)=89.453 E(VDW )=948.986 E(ELEC)=-19931.272 | | E(HARM)=529.468 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=20.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.270 E(kin)=99.879 temperature=5.718 | | Etotal =96.788 grad(E)=1.359 E(BOND)=66.007 E(ANGL)=47.355 | | E(DIHE)=2.748 E(IMPR)=2.203 E(VDW )=25.037 E(ELEC)=51.098 | | E(HARM)=6.007 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=1.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14459.119 E(kin)=1678.077 temperature=96.069 | | Etotal =-16137.196 grad(E)=14.137 E(BOND)=761.103 E(ANGL)=565.270 | | E(DIHE)=850.555 E(IMPR)=89.328 E(VDW )=937.094 E(ELEC)=-19883.350 | | E(HARM)=517.917 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=20.489 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=360.947 E(kin)=193.973 temperature=11.105 | | Etotal =271.305 grad(E)=1.920 E(BOND)=83.717 E(ANGL)=72.079 | | E(DIHE)=3.313 E(IMPR)=4.175 E(VDW )=30.692 E(ELEC)=106.215 | | E(HARM)=130.262 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=2.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14430.820 E(kin)=1688.433 temperature=96.662 | | Etotal =-16119.253 grad(E)=14.703 E(BOND)=804.148 E(ANGL)=559.673 | | E(DIHE)=861.237 E(IMPR)=88.210 E(VDW )=933.315 E(ELEC)=-19929.201 | | E(HARM)=535.021 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=24.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14409.867 E(kin)=1753.113 temperature=100.365 | | Etotal =-16162.980 grad(E)=14.282 E(BOND)=752.721 E(ANGL)=565.643 | | E(DIHE)=860.137 E(IMPR)=91.376 E(VDW )=918.249 E(ELEC)=-19923.255 | | E(HARM)=546.709 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=20.880 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.681 E(kin)=70.822 temperature=4.055 | | Etotal =67.376 grad(E)=0.808 E(BOND)=56.072 E(ANGL)=32.001 | | E(DIHE)=2.629 E(IMPR)=1.210 E(VDW )=11.565 E(ELEC)=15.857 | | E(HARM)=6.400 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=1.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14446.806 E(kin)=1696.836 temperature=97.143 | | Etotal =-16143.642 grad(E)=14.173 E(BOND)=759.008 E(ANGL)=565.364 | | E(DIHE)=852.950 E(IMPR)=89.840 E(VDW )=932.382 E(ELEC)=-19893.326 | | E(HARM)=525.115 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=20.587 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=313.380 E(kin)=174.725 temperature=10.003 | | Etotal =237.622 grad(E)=1.712 E(BOND)=77.818 E(ANGL)=64.441 | | E(DIHE)=5.213 E(IMPR)=3.772 E(VDW )=28.400 E(ELEC)=93.929 | | E(HARM)=113.542 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=1.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26249 -27.79329 -4.13278 velocity [A/ps] : 0.01141 0.03097 0.01549 ang. mom. [amu A/ps] : 155618.07288 18263.87183 -61946.75373 kin. ener. [Kcal/mol] : 0.46532 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26249 -27.79329 -4.13278 velocity [A/ps] : 0.01054 0.02517 -0.01726 ang. mom. [amu A/ps] : -26856.56652 -220.15787 33756.80790 kin. ener. [Kcal/mol] : 0.36518 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26249 -27.79329 -4.13278 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)=-13144.118 E(kin)=3510.156 temperature=200.955 | | Etotal =-16654.273 grad(E)=14.391 E(BOND)=804.148 E(ANGL)=559.673 | | E(DIHE)=861.237 E(IMPR)=88.210 E(VDW )=933.315 E(ELEC)=-19929.201 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=24.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10838.376 E(kin)=3245.847 temperature=185.823 | | Etotal =-14084.223 grad(E)=23.498 E(BOND)=1507.867 E(ANGL)=1018.797 | | E(DIHE)=853.359 E(IMPR)=113.641 E(VDW )=872.795 E(ELEC)=-19600.560 | | E(HARM)=1108.229 E(CDIH)=9.975 E(NCS )=0.000 E(NOE )=31.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11761.501 E(kin)=3114.705 temperature=178.315 | | Etotal =-14876.206 grad(E)=21.167 E(BOND)=1245.915 E(ANGL)=884.484 | | E(DIHE)=858.943 E(IMPR)=101.770 E(VDW )=957.835 E(ELEC)=-19791.654 | | E(HARM)=836.775 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=24.199 | | 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 50 steps ----------------------- | E(kin)+E(total)=735.660 E(kin)=202.498 temperature=11.593 | | Etotal =619.058 grad(E)=1.731 E(BOND)=122.277 E(ANGL)=99.210 | | E(DIHE)=2.859 E(IMPR)=7.774 E(VDW )=76.983 E(ELEC)=144.876 | | E(HARM)=370.525 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=3.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10977.644 E(kin)=3507.631 temperature=200.810 | | Etotal =-14485.275 grad(E)=23.307 E(BOND)=1316.027 E(ANGL)=1038.579 | | E(DIHE)=851.924 E(IMPR)=102.982 E(VDW )=1062.722 E(ELEC)=-19814.529 | | E(HARM)=924.329 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=25.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10872.927 E(kin)=3524.661 temperature=201.785 | | Etotal =-14397.588 grad(E)=22.678 E(BOND)=1352.896 E(ANGL)=983.082 | | E(DIHE)=852.708 E(IMPR)=110.048 E(VDW )=950.601 E(ELEC)=-19649.175 | | E(HARM)=967.556 E(CDIH)=7.549 E(NCS )=0.000 E(NOE )=27.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.583 E(kin)=116.159 temperature=6.650 | | Etotal =128.394 grad(E)=0.992 E(BOND)=82.193 E(ANGL)=60.324 | | E(DIHE)=3.509 E(IMPR)=3.593 E(VDW )=52.961 E(ELEC)=95.721 | | E(HARM)=35.828 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=2.743 | | 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)=-11317.214 E(kin)=3319.683 temperature=190.050 | | Etotal =-14636.897 grad(E)=21.922 E(BOND)=1299.405 E(ANGL)=933.783 | | E(DIHE)=855.826 E(IMPR)=105.909 E(VDW )=954.218 E(ELEC)=-19720.415 | | E(HARM)=902.166 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=25.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=685.225 E(kin)=263.183 temperature=15.067 | | Etotal =507.077 grad(E)=1.600 E(BOND)=117.111 E(ANGL)=95.766 | | E(DIHE)=4.468 E(IMPR)=7.335 E(VDW )=66.172 E(ELEC)=141.953 | | E(HARM)=271.224 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=3.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10938.671 E(kin)=3520.199 temperature=201.530 | | Etotal =-14458.870 grad(E)=22.173 E(BOND)=1284.670 E(ANGL)=952.578 | | E(DIHE)=852.029 E(IMPR)=102.514 E(VDW )=929.223 E(ELEC)=-19601.357 | | E(HARM)=987.971 E(CDIH)=7.772 E(NCS )=0.000 E(NOE )=25.730 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10978.028 E(kin)=3486.504 temperature=199.601 | | Etotal =-14464.532 grad(E)=22.464 E(BOND)=1337.735 E(ANGL)=958.293 | | E(DIHE)=849.877 E(IMPR)=101.536 E(VDW )=977.382 E(ELEC)=-19680.623 | | E(HARM)=955.374 E(CDIH)=6.702 E(NCS )=0.000 E(NOE )=29.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.176 E(kin)=91.797 temperature=5.255 | | Etotal =92.923 grad(E)=0.801 E(BOND)=69.781 E(ANGL)=45.107 | | E(DIHE)=1.695 E(IMPR)=2.556 E(VDW )=52.629 E(ELEC)=50.853 | | E(HARM)=26.328 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=3.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11204.152 E(kin)=3375.290 temperature=193.234 | | Etotal =-14579.442 grad(E)=22.103 E(BOND)=1312.182 E(ANGL)=941.953 | | E(DIHE)=853.843 E(IMPR)=104.452 E(VDW )=961.939 E(ELEC)=-19707.151 | | E(HARM)=919.902 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=26.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=582.065 E(kin)=234.883 temperature=13.447 | | Etotal =425.322 grad(E)=1.409 E(BOND)=105.323 E(ANGL)=83.222 | | E(DIHE)=4.704 E(IMPR)=6.504 E(VDW )=62.942 E(ELEC)=121.028 | | E(HARM)=223.387 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=3.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11009.412 E(kin)=3578.305 temperature=204.856 | | Etotal =-14587.718 grad(E)=21.878 E(BOND)=1318.258 E(ANGL)=920.553 | | E(DIHE)=862.815 E(IMPR)=102.796 E(VDW )=977.557 E(ELEC)=-19692.452 | | E(HARM)=890.161 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=27.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10953.973 E(kin)=3507.174 temperature=200.784 | | Etotal =-14461.147 grad(E)=22.516 E(BOND)=1335.811 E(ANGL)=960.638 | | E(DIHE)=858.717 E(IMPR)=103.141 E(VDW )=940.613 E(ELEC)=-19639.629 | | E(HARM)=947.372 E(CDIH)=7.235 E(NCS )=0.000 E(NOE )=24.956 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.512 E(kin)=67.839 temperature=3.884 | | Etotal =73.656 grad(E)=0.508 E(BOND)=51.651 E(ANGL)=30.699 | | E(DIHE)=3.909 E(IMPR)=0.672 E(VDW )=14.870 E(ELEC)=27.840 | | E(HARM)=30.341 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=3.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11141.607 E(kin)=3408.261 temperature=195.121 | | Etotal =-14549.868 grad(E)=22.206 E(BOND)=1318.089 E(ANGL)=946.624 | | E(DIHE)=855.061 E(IMPR)=104.124 E(VDW )=956.608 E(ELEC)=-19690.270 | | E(HARM)=926.769 E(CDIH)=6.753 E(NCS )=0.000 E(NOE )=26.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=515.776 E(kin)=213.984 temperature=12.250 | | Etotal =373.703 grad(E)=1.259 E(BOND)=95.349 E(ANGL)=74.131 | | E(DIHE)=4.987 E(IMPR)=5.671 E(VDW )=55.784 E(ELEC)=109.701 | | E(HARM)=194.417 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=3.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26461 -27.79251 -4.12972 velocity [A/ps] : 0.00829 -0.00401 0.01019 ang. mom. [amu A/ps] : 281382.29584 87816.44470 207797.41458 kin. ener. [Kcal/mol] : 0.06606 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26461 -27.79251 -4.12972 velocity [A/ps] : -0.01669 0.02436 0.01039 ang. mom. [amu A/ps] : 202835.26281-167288.45231 170018.69915 kin. ener. [Kcal/mol] : 0.34317 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26461 -27.79251 -4.12972 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)=-10255.394 E(kin)=5222.485 temperature=298.985 | | Etotal =-15477.878 grad(E)=21.475 E(BOND)=1318.258 E(ANGL)=920.553 | | E(DIHE)=862.815 E(IMPR)=102.796 E(VDW )=977.557 E(ELEC)=-19692.452 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=27.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7257.669 E(kin)=5085.573 temperature=291.146 | | Etotal =-12343.242 grad(E)=28.860 E(BOND)=1965.616 E(ANGL)=1504.939 | | E(DIHE)=865.473 E(IMPR)=127.029 E(VDW )=863.999 E(ELEC)=-19163.084 | | E(HARM)=1451.564 E(CDIH)=11.696 E(NCS )=0.000 E(NOE )=29.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8506.496 E(kin)=4749.645 temperature=271.915 | | Etotal =-13256.141 grad(E)=27.077 E(BOND)=1770.604 E(ANGL)=1316.070 | | E(DIHE)=861.220 E(IMPR)=114.773 E(VDW )=982.025 E(ELEC)=-19466.768 | | E(HARM)=1121.965 E(CDIH)=9.305 E(NCS )=0.000 E(NOE )=34.666 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=970.986 E(kin)=242.919 temperature=13.907 | | Etotal =839.715 grad(E)=1.767 E(BOND)=145.498 E(ANGL)=137.489 | | E(DIHE)=3.406 E(IMPR)=9.337 E(VDW )=71.852 E(ELEC)=182.157 | | E(HARM)=487.612 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=4.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7417.447 E(kin)=5225.413 temperature=299.152 | | Etotal =-12642.860 grad(E)=29.661 E(BOND)=1950.259 E(ANGL)=1499.549 | | E(DIHE)=858.497 E(IMPR)=118.691 E(VDW )=1056.948 E(ELEC)=-19485.223 | | E(HARM)=1310.668 E(CDIH)=10.119 E(NCS )=0.000 E(NOE )=37.632 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7318.035 E(kin)=5273.344 temperature=301.896 | | Etotal =-12591.379 grad(E)=28.773 E(BOND)=1943.541 E(ANGL)=1423.202 | | E(DIHE)=859.155 E(IMPR)=125.901 E(VDW )=937.460 E(ELEC)=-19272.644 | | E(HARM)=1348.112 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=33.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.713 E(kin)=114.941 temperature=6.580 | | Etotal =124.892 grad(E)=0.953 E(BOND)=58.513 E(ANGL)=81.630 | | E(DIHE)=3.783 E(IMPR)=4.679 E(VDW )=58.371 E(ELEC)=92.199 | | E(HARM)=33.168 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=4.684 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7912.266 E(kin)=5011.494 temperature=286.905 | | Etotal =-12923.760 grad(E)=27.925 E(BOND)=1857.072 E(ANGL)=1369.636 | | E(DIHE)=860.188 E(IMPR)=120.337 E(VDW )=959.742 E(ELEC)=-19369.706 | | E(HARM)=1235.039 E(CDIH)=9.808 E(NCS )=0.000 E(NOE )=34.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=908.682 E(kin)=323.536 temperature=18.522 | | Etotal =686.176 grad(E)=1.654 E(BOND)=140.618 E(ANGL)=125.111 | | E(DIHE)=3.744 E(IMPR)=9.246 E(VDW )=69.148 E(ELEC)=173.960 | | E(HARM)=363.619 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=4.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7354.456 E(kin)=5215.420 temperature=298.580 | | Etotal =-12569.877 grad(E)=28.452 E(BOND)=1967.920 E(ANGL)=1413.842 | | E(DIHE)=868.955 E(IMPR)=125.334 E(VDW )=949.666 E(ELEC)=-19311.164 | | E(HARM)=1360.673 E(CDIH)=13.386 E(NCS )=0.000 E(NOE )=41.513 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7430.445 E(kin)=5226.840 temperature=299.234 | | Etotal =-12657.286 grad(E)=28.570 E(BOND)=1925.511 E(ANGL)=1407.829 | | E(DIHE)=861.837 E(IMPR)=120.023 E(VDW )=1003.997 E(ELEC)=-19338.572 | | E(HARM)=1314.519 E(CDIH)=10.603 E(NCS )=0.000 E(NOE )=36.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.371 E(kin)=92.052 temperature=5.270 | | Etotal =102.841 grad(E)=0.788 E(BOND)=61.759 E(ANGL)=64.204 | | E(DIHE)=5.648 E(IMPR)=1.841 E(VDW )=44.084 E(ELEC)=63.649 | | E(HARM)=37.175 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=4.088 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7751.659 E(kin)=5083.276 temperature=291.015 | | Etotal =-12834.935 grad(E)=28.140 E(BOND)=1879.885 E(ANGL)=1382.367 | | E(DIHE)=860.737 E(IMPR)=120.232 E(VDW )=974.494 E(ELEC)=-19359.328 | | E(HARM)=1261.532 E(CDIH)=10.073 E(NCS )=0.000 E(NOE )=35.072 | | 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 150 steps ----------------------- | E(kin)+E(total)=776.178 E(kin)=287.947 temperature=16.485 | | Etotal =577.232 grad(E)=1.457 E(BOND)=124.477 E(ANGL)=110.151 | | E(DIHE)=4.537 E(IMPR)=7.625 E(VDW )=65.350 E(ELEC)=147.447 | | E(HARM)=300.017 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=4.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7527.854 E(kin)=5412.432 temperature=309.859 | | Etotal =-12940.286 grad(E)=27.429 E(BOND)=1842.714 E(ANGL)=1332.840 | | E(DIHE)=884.261 E(IMPR)=119.314 E(VDW )=968.120 E(ELEC)=-19362.004 | | E(HARM)=1229.531 E(CDIH)=14.212 E(NCS )=0.000 E(NOE )=30.726 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7413.207 E(kin)=5274.432 temperature=301.958 | | Etotal =-12687.640 grad(E)=28.521 E(BOND)=1916.108 E(ANGL)=1410.726 | | E(DIHE)=877.981 E(IMPR)=125.657 E(VDW )=945.224 E(ELEC)=-19308.674 | | E(HARM)=1299.441 E(CDIH)=10.151 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.325 E(kin)=76.236 temperature=4.364 | | Etotal =104.439 grad(E)=0.667 E(BOND)=52.105 E(ANGL)=53.190 | | E(DIHE)=5.820 E(IMPR)=4.376 E(VDW )=12.101 E(ELEC)=36.467 | | E(HARM)=46.281 E(CDIH)=2.667 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7667.046 E(kin)=5131.065 temperature=293.751 | | Etotal =-12798.111 grad(E)=28.235 E(BOND)=1888.941 E(ANGL)=1389.457 | | E(DIHE)=865.048 E(IMPR)=121.588 E(VDW )=967.176 E(ELEC)=-19346.664 | | E(HARM)=1271.009 E(CDIH)=10.093 E(NCS )=0.000 E(NOE )=35.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=688.598 E(kin)=265.499 temperature=15.200 | | Etotal =506.648 grad(E)=1.316 E(BOND)=112.008 E(ANGL)=99.790 | | E(DIHE)=8.925 E(IMPR)=7.343 E(VDW )=58.312 E(ELEC)=130.839 | | E(HARM)=261.367 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=4.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25983 -27.79204 -4.13508 velocity [A/ps] : -0.00728 -0.00065 0.01983 ang. mom. [amu A/ps] : 231768.48058 -46158.36755-164032.02000 kin. ener. [Kcal/mol] : 0.15641 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25983 -27.79204 -4.13508 velocity [A/ps] : 0.02709 -0.02885 0.00396 ang. mom. [amu A/ps] :-299999.53358 -42199.08361 3377.12863 kin. ener. [Kcal/mol] : 0.55402 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25983 -27.79204 -4.13508 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)=-7225.100 E(kin)=6944.717 temperature=397.581 | | Etotal =-14169.817 grad(E)=26.964 E(BOND)=1842.714 E(ANGL)=1332.840 | | E(DIHE)=884.261 E(IMPR)=119.314 E(VDW )=968.120 E(ELEC)=-19362.004 | | E(HARM)=0.000 E(CDIH)=14.212 E(NCS )=0.000 E(NOE )=30.726 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3678.578 E(kin)=6712.192 temperature=384.269 | | Etotal =-10390.770 grad(E)=34.362 E(BOND)=2631.094 E(ANGL)=1907.415 | | E(DIHE)=861.407 E(IMPR)=150.065 E(VDW )=787.865 E(ELEC)=-18712.016 | | E(HARM)=1927.560 E(CDIH)=11.946 E(NCS )=0.000 E(NOE )=43.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5200.929 E(kin)=6403.839 temperature=366.616 | | Etotal =-11604.767 grad(E)=32.147 E(BOND)=2353.417 E(ANGL)=1701.312 | | E(DIHE)=874.746 E(IMPR)=127.318 E(VDW )=915.864 E(ELEC)=-19074.528 | | E(HARM)=1445.136 E(CDIH)=12.368 E(NCS )=0.000 E(NOE )=39.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1156.160 E(kin)=259.636 temperature=14.864 | | Etotal =1024.756 grad(E)=1.668 E(BOND)=179.593 E(ANGL)=137.749 | | E(DIHE)=7.187 E(IMPR)=11.543 E(VDW )=106.031 E(ELEC)=234.026 | | E(HARM)=640.245 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=4.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3822.465 E(kin)=7088.458 temperature=405.811 | | Etotal =-10910.923 grad(E)=34.190 E(BOND)=2538.761 E(ANGL)=1971.903 | | E(DIHE)=853.417 E(IMPR)=143.667 E(VDW )=1049.437 E(ELEC)=-19200.034 | | E(HARM)=1680.322 E(CDIH)=15.922 E(NCS )=0.000 E(NOE )=35.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3693.489 E(kin)=7021.018 temperature=401.950 | | Etotal =-10714.508 grad(E)=33.998 E(BOND)=2573.228 E(ANGL)=1873.083 | | E(DIHE)=851.205 E(IMPR)=137.773 E(VDW )=927.267 E(ELEC)=-18842.055 | | E(HARM)=1712.145 E(CDIH)=11.656 E(NCS )=0.000 E(NOE )=41.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.815 E(kin)=115.010 temperature=6.584 | | Etotal =138.409 grad(E)=0.679 E(BOND)=94.008 E(ANGL)=66.082 | | E(DIHE)=2.457 E(IMPR)=4.894 E(VDW )=63.714 E(ELEC)=113.434 | | E(HARM)=58.885 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=2.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4447.209 E(kin)=6712.429 temperature=384.283 | | Etotal =-11159.637 grad(E)=33.072 E(BOND)=2463.322 E(ANGL)=1787.197 | | E(DIHE)=862.976 E(IMPR)=132.546 E(VDW )=921.565 E(ELEC)=-18958.292 | | E(HARM)=1578.640 E(CDIH)=12.012 E(NCS )=0.000 E(NOE )=40.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1112.930 E(kin)=368.167 temperature=21.077 | | Etotal =856.027 grad(E)=1.575 E(BOND)=180.624 E(ANGL)=138.012 | | E(DIHE)=12.938 E(IMPR)=10.292 E(VDW )=87.656 E(ELEC)=217.552 | | E(HARM)=473.829 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=3.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3908.211 E(kin)=6916.483 temperature=395.965 | | Etotal =-10824.694 grad(E)=33.878 E(BOND)=2534.880 E(ANGL)=1847.215 | | E(DIHE)=854.452 E(IMPR)=132.918 E(VDW )=936.038 E(ELEC)=-18905.811 | | E(HARM)=1718.090 E(CDIH)=13.492 E(NCS )=0.000 E(NOE )=44.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3954.092 E(kin)=6996.421 temperature=400.541 | | Etotal =-10950.513 grad(E)=33.625 E(BOND)=2540.780 E(ANGL)=1820.125 | | E(DIHE)=850.624 E(IMPR)=133.082 E(VDW )=1027.176 E(ELEC)=-19041.625 | | E(HARM)=1663.732 E(CDIH)=14.167 E(NCS )=0.000 E(NOE )=41.427 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.723 E(kin)=106.201 temperature=6.080 | | Etotal =100.874 grad(E)=0.601 E(BOND)=71.803 E(ANGL)=54.089 | | E(DIHE)=2.169 E(IMPR)=4.832 E(VDW )=53.387 E(ELEC)=80.910 | | E(HARM)=24.324 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=4.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4282.837 E(kin)=6807.093 temperature=389.702 | | Etotal =-11089.929 grad(E)=33.256 E(BOND)=2489.141 E(ANGL)=1798.173 | | E(DIHE)=858.859 E(IMPR)=132.724 E(VDW )=956.769 E(ELEC)=-18986.069 | | E(HARM)=1607.004 E(CDIH)=12.730 E(NCS )=0.000 E(NOE )=40.739 | | 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 150 steps ----------------------- | E(kin)+E(total)=938.231 E(kin)=334.734 temperature=19.163 | | Etotal =708.260 grad(E)=1.357 E(BOND)=157.486 E(ANGL)=117.959 | | E(DIHE)=12.127 E(IMPR)=8.858 E(VDW )=92.472 E(ELEC)=187.824 | | E(HARM)=389.207 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=3.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3999.530 E(kin)=7028.203 temperature=402.361 | | Etotal =-11027.733 grad(E)=32.952 E(BOND)=2464.559 E(ANGL)=1716.703 | | E(DIHE)=880.371 E(IMPR)=125.369 E(VDW )=959.751 E(ELEC)=-18839.027 | | E(HARM)=1618.897 E(CDIH)=14.780 E(NCS )=0.000 E(NOE )=30.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3925.133 E(kin)=7004.068 temperature=400.979 | | Etotal =-10929.201 grad(E)=33.678 E(BOND)=2533.281 E(ANGL)=1805.640 | | E(DIHE)=866.470 E(IMPR)=131.628 E(VDW )=933.879 E(ELEC)=-18926.738 | | E(HARM)=1676.431 E(CDIH)=12.857 E(NCS )=0.000 E(NOE )=37.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.620 E(kin)=71.466 temperature=4.091 | | Etotal =84.431 grad(E)=0.494 E(BOND)=68.328 E(ANGL)=48.538 | | E(DIHE)=6.369 E(IMPR)=4.357 E(VDW )=12.603 E(ELEC)=54.305 | | E(HARM)=47.862 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=5.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4193.411 E(kin)=6856.336 temperature=392.522 | | Etotal =-11049.747 grad(E)=33.362 E(BOND)=2500.176 E(ANGL)=1800.040 | | E(DIHE)=860.761 E(IMPR)=132.450 E(VDW )=951.046 E(ELEC)=-18971.237 | | E(HARM)=1624.361 E(CDIH)=12.762 E(NCS )=0.000 E(NOE )=39.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=827.413 E(kin)=304.281 temperature=17.420 | | Etotal =618.748 grad(E)=1.215 E(BOND)=141.894 E(ANGL)=105.049 | | E(DIHE)=11.459 E(IMPR)=7.989 E(VDW )=80.940 E(ELEC)=166.900 | | E(HARM)=339.247 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=4.605 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25937 -27.78961 -4.13176 velocity [A/ps] : 0.02922 0.04609 -0.00650 ang. mom. [amu A/ps] : 63405.25241 181138.29164-315776.87833 kin. ener. [Kcal/mol] : 1.05756 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25937 -27.78961 -4.13176 velocity [A/ps] : -0.04161 -0.01424 0.01607 ang. mom. [amu A/ps] : 287363.52749 447479.97910-192704.89779 kin. ener. [Kcal/mol] : 0.76767 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25937 -27.78961 -4.13176 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)=-3898.422 E(kin)=8748.208 temperature=500.830 | | Etotal =-12646.630 grad(E)=32.388 E(BOND)=2464.559 E(ANGL)=1716.703 | | E(DIHE)=880.371 E(IMPR)=125.369 E(VDW )=959.751 E(ELEC)=-18839.027 | | E(HARM)=0.000 E(CDIH)=14.780 E(NCS )=0.000 E(NOE )=30.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=40.033 E(kin)=8543.136 temperature=489.090 | | Etotal =-8503.103 grad(E)=38.512 E(BOND)=3161.683 E(ANGL)=2304.874 | | E(DIHE)=860.012 E(IMPR)=172.733 E(VDW )=849.380 E(ELEC)=-18273.014 | | E(HARM)=2356.169 E(CDIH)=18.346 E(NCS )=0.000 E(NOE )=46.716 | | 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)=-1749.115 E(kin)=8084.473 temperature=462.832 | | Etotal =-9833.588 grad(E)=36.675 E(BOND)=2955.304 E(ANGL)=2090.050 | | E(DIHE)=866.399 E(IMPR)=144.666 E(VDW )=951.383 E(ELEC)=-18653.764 | | E(HARM)=1752.034 E(CDIH)=15.202 E(NCS )=0.000 E(NOE )=45.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1329.476 E(kin)=279.054 temperature=15.976 | | Etotal =1232.694 grad(E)=1.557 E(BOND)=206.274 E(ANGL)=153.761 | | E(DIHE)=5.245 E(IMPR)=11.637 E(VDW )=78.188 E(ELEC)=216.966 | | E(HARM)=792.193 E(CDIH)=4.127 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 | ------------------------------------------------------------------------------- NBONDS: found 562085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-165.209 E(kin)=8727.760 temperature=499.660 | | Etotal =-8892.969 grad(E)=38.992 E(BOND)=3295.268 E(ANGL)=2291.981 | | E(DIHE)=854.496 E(IMPR)=156.409 E(VDW )=1014.800 E(ELEC)=-18673.250 | | E(HARM)=2108.114 E(CDIH)=17.888 E(NCS )=0.000 E(NOE )=41.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7.140 E(kin)=8774.786 temperature=502.352 | | Etotal =-8781.926 grad(E)=38.580 E(BOND)=3211.899 E(ANGL)=2273.942 | | E(DIHE)=857.909 E(IMPR)=156.713 E(VDW )=872.149 E(ELEC)=-18357.104 | | E(HARM)=2136.889 E(CDIH)=18.726 E(NCS )=0.000 E(NOE )=46.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.208 E(kin)=89.389 temperature=5.117 | | Etotal =141.744 grad(E)=0.514 E(BOND)=82.204 E(ANGL)=55.579 | | E(DIHE)=6.719 E(IMPR)=10.911 E(VDW )=64.598 E(ELEC)=121.721 | | E(HARM)=71.858 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=6.200 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-878.127 E(kin)=8429.630 temperature=482.592 | | Etotal =-9307.757 grad(E)=37.628 E(BOND)=3083.602 E(ANGL)=2181.996 | | E(DIHE)=862.154 E(IMPR)=150.690 E(VDW )=911.766 E(ELEC)=-18505.434 | | E(HARM)=1944.462 E(CDIH)=16.964 E(NCS )=0.000 E(NOE )=46.044 | | 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 100 steps ----------------------- | E(kin)+E(total)=1283.469 E(kin)=402.571 temperature=23.047 | | Etotal =1022.894 grad(E)=1.500 E(BOND)=202.765 E(ANGL)=147.715 | | E(DIHE)=7.372 E(IMPR)=12.788 E(VDW )=81.931 E(ELEC)=230.102 | | E(HARM)=594.470 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=5.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-307.801 E(kin)=8724.939 temperature=499.498 | | Etotal =-9032.741 grad(E)=38.136 E(BOND)=3119.437 E(ANGL)=2273.989 | | E(DIHE)=869.082 E(IMPR)=156.939 E(VDW )=892.061 E(ELEC)=-18442.335 | | E(HARM)=2043.987 E(CDIH)=13.227 E(NCS )=0.000 E(NOE )=40.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-262.379 E(kin)=8755.592 temperature=501.253 | | Etotal =-9017.972 grad(E)=38.182 E(BOND)=3162.902 E(ANGL)=2249.847 | | E(DIHE)=862.722 E(IMPR)=152.427 E(VDW )=944.164 E(ELEC)=-18500.844 | | E(HARM)=2047.841 E(CDIH)=14.734 E(NCS )=0.000 E(NOE )=48.234 | | 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)=44.091 E(kin)=87.142 temperature=4.989 | | Etotal =85.356 grad(E)=0.368 E(BOND)=64.876 E(ANGL)=66.381 | | E(DIHE)=4.186 E(IMPR)=7.526 E(VDW )=44.170 E(ELEC)=83.531 | | E(HARM)=25.397 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=6.313 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-672.878 E(kin)=8538.284 temperature=488.812 | | Etotal =-9211.162 grad(E)=37.813 E(BOND)=3110.035 E(ANGL)=2204.613 | | E(DIHE)=862.343 E(IMPR)=151.269 E(VDW )=922.565 E(ELEC)=-18503.904 | | E(HARM)=1978.921 E(CDIH)=16.221 E(NCS )=0.000 E(NOE )=46.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1087.703 E(kin)=366.313 temperature=20.971 | | Etotal =847.721 grad(E)=1.270 E(BOND)=173.809 E(ANGL)=130.531 | | E(DIHE)=6.492 E(IMPR)=11.339 E(VDW )=73.203 E(ELEC)=193.980 | | E(HARM)=488.044 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=5.997 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-306.033 E(kin)=8877.417 temperature=508.227 | | Etotal =-9183.450 grad(E)=37.380 E(BOND)=3078.834 E(ANGL)=2210.887 | | E(DIHE)=896.683 E(IMPR)=146.080 E(VDW )=896.405 E(ELEC)=-18521.147 | | E(HARM)=2047.501 E(CDIH)=17.047 E(NCS )=0.000 E(NOE )=44.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-260.563 E(kin)=8736.528 temperature=500.162 | | Etotal =-8997.091 grad(E)=38.151 E(BOND)=3146.922 E(ANGL)=2256.040 | | E(DIHE)=882.832 E(IMPR)=150.345 E(VDW )=883.064 E(ELEC)=-18483.201 | | E(HARM)=2103.523 E(CDIH)=16.150 E(NCS )=0.000 E(NOE )=47.234 | | 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)=30.450 E(kin)=63.876 temperature=3.657 | | Etotal =69.749 grad(E)=0.332 E(BOND)=67.647 E(ANGL)=50.901 | | E(DIHE)=6.607 E(IMPR)=2.690 E(VDW )=17.845 E(ELEC)=60.472 | | E(HARM)=37.665 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=9.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-569.799 E(kin)=8587.845 temperature=491.650 | | Etotal =-9157.644 grad(E)=37.897 E(BOND)=3119.257 E(ANGL)=2217.470 | | E(DIHE)=867.465 E(IMPR)=151.038 E(VDW )=912.690 E(ELEC)=-18498.728 | | E(HARM)=2010.072 E(CDIH)=16.203 E(NCS )=0.000 E(NOE )=46.889 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=958.870 E(kin)=330.194 temperature=18.903 | | Etotal =740.798 grad(E)=1.122 E(BOND)=155.101 E(ANGL)=117.993 | | E(DIHE)=11.011 E(IMPR)=9.919 E(VDW )=66.266 E(ELEC)=170.927 | | E(HARM)=426.504 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=7.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : -0.01228 0.03125 0.04111 ang. mom. [amu A/ps] : 85425.60589 157316.21687 152483.70432 kin. ener. [Kcal/mol] : 0.98672 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : -0.00957 0.02227 -0.05118 ang. mom. [amu A/ps] : 152280.96763 388405.64272 68716.72978 kin. ener. [Kcal/mol] : 1.12298 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 14948 exclusions, 5050 interactions(1-4) and 9898 GB exclusions NBONDS: found 562482 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)=-674.642 E(kin)=8762.944 temperature=501.674 | | Etotal =-9437.586 grad(E)=36.891 E(BOND)=3078.834 E(ANGL)=2210.887 | | E(DIHE)=2690.048 E(IMPR)=146.080 E(VDW )=896.405 E(ELEC)=-18521.147 | | E(HARM)=0.000 E(CDIH)=17.047 E(NCS )=0.000 E(NOE )=44.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-643.549 E(kin)=8821.444 temperature=505.023 | | Etotal =-9464.994 grad(E)=36.881 E(BOND)=2883.268 E(ANGL)=2442.118 | | E(DIHE)=2193.107 E(IMPR)=161.417 E(VDW )=774.783 E(ELEC)=-17997.244 | | E(HARM)=0.000 E(CDIH)=24.544 E(NCS )=0.000 E(NOE )=53.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-600.787 E(kin)=8731.098 temperature=499.851 | | Etotal =-9331.885 grad(E)=36.948 E(BOND)=3011.804 E(ANGL)=2377.402 | | E(DIHE)=2400.900 E(IMPR)=159.360 E(VDW )=935.237 E(ELEC)=-18289.922 | | E(HARM)=0.000 E(CDIH)=19.193 E(NCS )=0.000 E(NOE )=54.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.536 E(kin)=92.445 temperature=5.292 | | Etotal =112.018 grad(E)=0.288 E(BOND)=73.824 E(ANGL)=68.925 | | E(DIHE)=132.546 E(IMPR)=6.103 E(VDW )=90.216 E(ELEC)=181.382 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=9.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-950.614 E(kin)=8774.849 temperature=502.356 | | Etotal =-9725.463 grad(E)=36.738 E(BOND)=2842.227 E(ANGL)=2549.323 | | E(DIHE)=2098.751 E(IMPR)=190.850 E(VDW )=483.979 E(ELEC)=-17993.219 | | E(HARM)=0.000 E(CDIH)=27.045 E(NCS )=0.000 E(NOE )=75.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-804.149 E(kin)=8771.624 temperature=502.171 | | Etotal =-9575.773 grad(E)=36.723 E(BOND)=2943.930 E(ANGL)=2466.406 | | E(DIHE)=2127.050 E(IMPR)=189.342 E(VDW )=617.867 E(ELEC)=-18010.708 | | E(HARM)=0.000 E(CDIH)=23.304 E(NCS )=0.000 E(NOE )=67.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.525 E(kin)=67.401 temperature=3.859 | | Etotal =123.755 grad(E)=0.417 E(BOND)=58.114 E(ANGL)=52.500 | | E(DIHE)=30.968 E(IMPR)=8.941 E(VDW )=72.374 E(ELEC)=58.010 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=6.701 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-702.468 E(kin)=8751.361 temperature=501.011 | | Etotal =-9453.829 grad(E)=36.835 E(BOND)=2977.867 E(ANGL)=2421.904 | | E(DIHE)=2263.975 E(IMPR)=174.351 E(VDW )=776.552 E(ELEC)=-18150.315 | | E(HARM)=0.000 E(CDIH)=21.248 E(NCS )=0.000 E(NOE )=60.588 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.425 E(kin)=83.397 temperature=4.774 | | Etotal =169.712 grad(E)=0.376 E(BOND)=74.601 E(ANGL)=75.722 | | E(DIHE)=167.368 E(IMPR)=16.832 E(VDW )=178.520 E(ELEC)=193.965 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=10.316 | | 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 568243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1281.924 E(kin)=8848.230 temperature=506.557 | | Etotal =-10130.154 grad(E)=36.510 E(BOND)=2788.482 E(ANGL)=2528.941 | | E(DIHE)=1991.918 E(IMPR)=206.737 E(VDW )=568.999 E(ELEC)=-18316.202 | | E(HARM)=0.000 E(CDIH)=15.695 E(NCS )=0.000 E(NOE )=85.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1129.849 E(kin)=8778.057 temperature=502.539 | | Etotal =-9907.907 grad(E)=36.332 E(BOND)=2891.456 E(ANGL)=2507.442 | | E(DIHE)=2024.310 E(IMPR)=204.874 E(VDW )=501.713 E(ELEC)=-18138.182 | | E(HARM)=0.000 E(CDIH)=20.206 E(NCS )=0.000 E(NOE )=80.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.860 E(kin)=60.764 temperature=3.479 | | Etotal =112.602 grad(E)=0.360 E(BOND)=58.705 E(ANGL)=51.116 | | E(DIHE)=32.829 E(IMPR)=5.054 E(VDW )=38.500 E(ELEC)=88.133 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=7.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-844.929 E(kin)=8760.260 temperature=501.520 | | Etotal =-9605.188 grad(E)=36.667 E(BOND)=2949.063 E(ANGL)=2450.417 | | E(DIHE)=2184.087 E(IMPR)=184.526 E(VDW )=684.939 E(ELEC)=-18146.270 | | E(HARM)=0.000 E(CDIH)=20.901 E(NCS )=0.000 E(NOE )=67.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=236.759 E(kin)=77.626 temperature=4.444 | | Etotal =263.148 grad(E)=0.440 E(BOND)=80.736 E(ANGL)=79.495 | | E(DIHE)=178.321 E(IMPR)=20.110 E(VDW )=196.281 E(ELEC)=166.444 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=13.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1649.928 E(kin)=8718.991 temperature=499.158 | | Etotal =-10368.919 grad(E)=35.922 E(BOND)=2830.042 E(ANGL)=2500.996 | | E(DIHE)=1946.522 E(IMPR)=205.011 E(VDW )=722.371 E(ELEC)=-18680.583 | | E(HARM)=0.000 E(CDIH)=28.174 E(NCS )=0.000 E(NOE )=78.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1492.334 E(kin)=8774.358 temperature=502.327 | | Etotal =-10266.692 grad(E)=35.969 E(BOND)=2855.440 E(ANGL)=2476.979 | | E(DIHE)=1938.031 E(IMPR)=208.270 E(VDW )=645.589 E(ELEC)=-18495.983 | | E(HARM)=0.000 E(CDIH)=19.765 E(NCS )=0.000 E(NOE )=85.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.162 E(kin)=66.927 temperature=3.832 | | Etotal =105.185 grad(E)=0.407 E(BOND)=57.806 E(ANGL)=53.118 | | E(DIHE)=18.603 E(IMPR)=4.689 E(VDW )=34.712 E(ELEC)=73.807 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=10.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1006.780 E(kin)=8763.784 temperature=501.722 | | Etotal =-9770.564 grad(E)=36.493 E(BOND)=2925.657 E(ANGL)=2457.057 | | E(DIHE)=2122.573 E(IMPR)=190.462 E(VDW )=675.101 E(ELEC)=-18233.699 | | E(HARM)=0.000 E(CDIH)=20.617 E(NCS )=0.000 E(NOE )=71.666 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=350.040 E(kin)=75.342 temperature=4.313 | | Etotal =369.796 grad(E)=0.527 E(BOND)=85.835 E(ANGL)=74.681 | | E(DIHE)=187.849 E(IMPR)=20.360 E(VDW )=171.715 E(ELEC)=212.298 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=14.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1945.164 E(kin)=8772.945 temperature=502.247 | | Etotal =-10718.109 grad(E)=35.049 E(BOND)=2748.661 E(ANGL)=2476.460 | | E(DIHE)=1964.369 E(IMPR)=226.107 E(VDW )=727.886 E(ELEC)=-18972.238 | | E(HARM)=0.000 E(CDIH)=19.483 E(NCS )=0.000 E(NOE )=91.162 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1778.776 E(kin)=8769.765 temperature=502.064 | | Etotal =-10548.542 grad(E)=35.730 E(BOND)=2830.111 E(ANGL)=2503.940 | | E(DIHE)=1948.705 E(IMPR)=219.538 E(VDW )=720.514 E(ELEC)=-18865.472 | | E(HARM)=0.000 E(CDIH)=19.406 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.372 E(kin)=59.034 temperature=3.380 | | Etotal =116.977 grad(E)=0.435 E(BOND)=55.678 E(ANGL)=42.071 | | E(DIHE)=7.771 E(IMPR)=5.121 E(VDW )=24.830 E(ELEC)=93.578 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=7.817 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1161.179 E(kin)=8764.981 temperature=501.791 | | Etotal =-9926.160 grad(E)=36.340 E(BOND)=2906.548 E(ANGL)=2466.434 | | E(DIHE)=2087.799 E(IMPR)=196.277 E(VDW )=684.184 E(ELEC)=-18360.053 | | E(HARM)=0.000 E(CDIH)=20.375 E(NCS )=0.000 E(NOE )=72.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=441.812 E(kin)=72.415 temperature=4.146 | | Etotal =457.138 grad(E)=0.595 E(BOND)=89.301 E(ANGL)=71.885 | | E(DIHE)=181.875 E(IMPR)=21.729 E(VDW )=155.056 E(ELEC)=318.857 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=13.757 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1992.985 E(kin)=8720.976 temperature=499.271 | | Etotal =-10713.961 grad(E)=35.444 E(BOND)=2895.249 E(ANGL)=2407.324 | | E(DIHE)=1880.689 E(IMPR)=217.255 E(VDW )=731.542 E(ELEC)=-18971.840 | | E(HARM)=0.000 E(CDIH)=22.151 E(NCS )=0.000 E(NOE )=103.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1990.056 E(kin)=8739.244 temperature=500.317 | | Etotal =-10729.300 grad(E)=35.504 E(BOND)=2805.242 E(ANGL)=2465.861 | | E(DIHE)=1908.161 E(IMPR)=226.444 E(VDW )=768.393 E(ELEC)=-19014.588 | | E(HARM)=0.000 E(CDIH)=20.194 E(NCS )=0.000 E(NOE )=90.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.591 E(kin)=55.950 temperature=3.203 | | Etotal =58.693 grad(E)=0.324 E(BOND)=52.096 E(ANGL)=34.057 | | E(DIHE)=21.907 E(IMPR)=13.019 E(VDW )=36.612 E(ELEC)=69.297 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=5.783 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1299.325 E(kin)=8760.691 temperature=501.545 | | Etotal =-10060.017 grad(E)=36.201 E(BOND)=2889.664 E(ANGL)=2466.338 | | E(DIHE)=2057.860 E(IMPR)=201.305 E(VDW )=698.219 E(ELEC)=-18469.142 | | E(HARM)=0.000 E(CDIH)=20.345 E(NCS )=0.000 E(NOE )=75.396 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=508.147 E(kin)=70.595 temperature=4.042 | | Etotal =514.109 grad(E)=0.640 E(BOND)=92.322 E(ANGL)=67.079 | | E(DIHE)=179.241 E(IMPR)=23.411 E(VDW )=145.751 E(ELEC)=380.825 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=14.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2023.134 E(kin)=8737.983 temperature=500.245 | | Etotal =-10761.117 grad(E)=35.271 E(BOND)=2829.421 E(ANGL)=2407.970 | | E(DIHE)=1926.190 E(IMPR)=190.100 E(VDW )=668.598 E(ELEC)=-18885.213 | | E(HARM)=0.000 E(CDIH)=28.399 E(NCS )=0.000 E(NOE )=73.418 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1983.405 E(kin)=8737.832 temperature=500.236 | | Etotal =-10721.237 grad(E)=35.503 E(BOND)=2802.925 E(ANGL)=2427.703 | | E(DIHE)=1911.590 E(IMPR)=208.268 E(VDW )=691.643 E(ELEC)=-18861.527 | | E(HARM)=0.000 E(CDIH)=19.675 E(NCS )=0.000 E(NOE )=78.486 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.187 E(kin)=76.724 temperature=4.392 | | Etotal =86.648 grad(E)=0.187 E(BOND)=41.371 E(ANGL)=49.672 | | E(DIHE)=13.176 E(IMPR)=8.858 E(VDW )=38.009 E(ELEC)=49.681 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=12.165 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1397.051 E(kin)=8757.426 temperature=501.358 | | Etotal =-10154.477 grad(E)=36.101 E(BOND)=2877.273 E(ANGL)=2460.819 | | E(DIHE)=2036.964 E(IMPR)=202.299 E(VDW )=697.279 E(ELEC)=-18525.197 | | E(HARM)=0.000 E(CDIH)=20.249 E(NCS )=0.000 E(NOE )=75.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=528.264 E(kin)=71.949 temperature=4.119 | | Etotal =530.244 grad(E)=0.644 E(BOND)=92.041 E(ANGL)=66.273 | | E(DIHE)=173.731 E(IMPR)=22.067 E(VDW )=135.722 E(ELEC)=378.833 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=14.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2158.772 E(kin)=8707.678 temperature=498.510 | | Etotal =-10866.449 grad(E)=35.402 E(BOND)=2806.767 E(ANGL)=2479.274 | | E(DIHE)=1907.116 E(IMPR)=217.111 E(VDW )=585.117 E(ELEC)=-18958.228 | | E(HARM)=0.000 E(CDIH)=26.495 E(NCS )=0.000 E(NOE )=69.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2099.246 E(kin)=8750.057 temperature=500.936 | | Etotal =-10849.302 grad(E)=35.448 E(BOND)=2786.324 E(ANGL)=2423.773 | | E(DIHE)=1920.529 E(IMPR)=205.631 E(VDW )=647.290 E(ELEC)=-18927.918 | | E(HARM)=0.000 E(CDIH)=23.521 E(NCS )=0.000 E(NOE )=71.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.433 E(kin)=39.766 temperature=2.277 | | Etotal =63.682 grad(E)=0.144 E(BOND)=50.572 E(ANGL)=28.066 | | E(DIHE)=17.573 E(IMPR)=11.074 E(VDW )=37.211 E(ELEC)=44.084 | | E(HARM)=0.000 E(CDIH)=7.213 E(NCS )=0.000 E(NOE )=5.942 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1484.825 E(kin)=8756.505 temperature=501.305 | | Etotal =-10241.330 grad(E)=36.020 E(BOND)=2865.904 E(ANGL)=2456.188 | | E(DIHE)=2022.410 E(IMPR)=202.716 E(VDW )=691.031 E(ELEC)=-18575.537 | | E(HARM)=0.000 E(CDIH)=20.658 E(NCS )=0.000 E(NOE )=75.301 | | 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 400 steps ----------------------- | E(kin)+E(total)=546.372 E(kin)=68.798 temperature=3.939 | | Etotal =547.106 grad(E)=0.642 E(BOND)=92.935 E(ANGL)=63.966 | | E(DIHE)=167.126 E(IMPR)=21.038 E(VDW )=128.702 E(ELEC)=378.889 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=13.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2202.010 E(kin)=8787.263 temperature=503.066 | | Etotal =-10989.273 grad(E)=34.862 E(BOND)=2789.722 E(ANGL)=2495.688 | | E(DIHE)=1900.851 E(IMPR)=221.794 E(VDW )=672.047 E(ELEC)=-19153.949 | | E(HARM)=0.000 E(CDIH)=21.060 E(NCS )=0.000 E(NOE )=63.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2179.724 E(kin)=8739.356 temperature=500.324 | | Etotal =-10919.079 grad(E)=35.376 E(BOND)=2787.197 E(ANGL)=2430.029 | | E(DIHE)=1905.911 E(IMPR)=216.122 E(VDW )=639.884 E(ELEC)=-18995.086 | | E(HARM)=0.000 E(CDIH)=19.929 E(NCS )=0.000 E(NOE )=76.933 | | 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)=19.574 E(kin)=31.454 temperature=1.801 | | Etotal =35.735 grad(E)=0.197 E(BOND)=55.545 E(ANGL)=49.683 | | E(DIHE)=9.246 E(IMPR)=5.562 E(VDW )=29.287 E(ELEC)=79.133 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=10.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1562.036 E(kin)=8754.599 temperature=501.196 | | Etotal =-10316.635 grad(E)=35.948 E(BOND)=2857.159 E(ANGL)=2453.282 | | E(DIHE)=2009.465 E(IMPR)=204.205 E(VDW )=685.348 E(ELEC)=-18622.154 | | E(HARM)=0.000 E(CDIH)=20.577 E(NCS )=0.000 E(NOE )=75.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=559.543 E(kin)=65.926 temperature=3.774 | | Etotal =558.190 grad(E)=0.642 E(BOND)=92.908 E(ANGL)=63.078 | | E(DIHE)=161.794 E(IMPR)=20.362 E(VDW )=122.790 E(ELEC)=381.690 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=13.287 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2312.898 E(kin)=8864.886 temperature=507.510 | | Etotal =-11177.784 grad(E)=34.946 E(BOND)=2770.017 E(ANGL)=2327.228 | | E(DIHE)=1906.343 E(IMPR)=199.549 E(VDW )=575.180 E(ELEC)=-19060.201 | | E(HARM)=0.000 E(CDIH)=34.278 E(NCS )=0.000 E(NOE )=69.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2263.762 E(kin)=8750.935 temperature=500.986 | | Etotal =-11014.697 grad(E)=35.264 E(BOND)=2770.703 E(ANGL)=2420.817 | | E(DIHE)=1912.734 E(IMPR)=213.840 E(VDW )=624.372 E(ELEC)=-19053.640 | | E(HARM)=0.000 E(CDIH)=23.147 E(NCS )=0.000 E(NOE )=73.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.712 E(kin)=49.107 temperature=2.811 | | Etotal =68.037 grad(E)=0.200 E(BOND)=55.281 E(ANGL)=53.780 | | E(DIHE)=9.483 E(IMPR)=11.688 E(VDW )=18.355 E(ELEC)=35.867 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=5.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1632.209 E(kin)=8754.233 temperature=501.175 | | Etotal =-10386.442 grad(E)=35.880 E(BOND)=2848.513 E(ANGL)=2450.035 | | E(DIHE)=1999.792 E(IMPR)=205.169 E(VDW )=679.250 E(ELEC)=-18665.303 | | E(HARM)=0.000 E(CDIH)=20.834 E(NCS )=0.000 E(NOE )=75.267 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=571.283 E(kin)=64.451 temperature=3.690 | | Etotal =569.858 grad(E)=0.646 E(BOND)=93.526 E(ANGL)=62.969 | | E(DIHE)=156.240 E(IMPR)=19.879 E(VDW )=118.059 E(ELEC)=384.712 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=12.749 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2350.032 E(kin)=8670.129 temperature=496.360 | | Etotal =-11020.161 grad(E)=35.620 E(BOND)=2894.889 E(ANGL)=2348.947 | | E(DIHE)=1886.728 E(IMPR)=200.870 E(VDW )=599.452 E(ELEC)=-19043.363 | | E(HARM)=0.000 E(CDIH)=21.384 E(NCS )=0.000 E(NOE )=70.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2371.791 E(kin)=8735.004 temperature=500.074 | | Etotal =-11106.795 grad(E)=35.211 E(BOND)=2768.193 E(ANGL)=2384.844 | | E(DIHE)=1892.321 E(IMPR)=201.897 E(VDW )=594.534 E(ELEC)=-19039.179 | | E(HARM)=0.000 E(CDIH)=22.543 E(NCS )=0.000 E(NOE )=68.052 | | 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)=27.591 E(kin)=57.466 temperature=3.290 | | Etotal =59.137 grad(E)=0.277 E(BOND)=52.005 E(ANGL)=46.979 | | E(DIHE)=10.198 E(IMPR)=4.571 E(VDW )=22.466 E(ELEC)=37.402 | | E(HARM)=0.000 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=6.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1699.444 E(kin)=8752.485 temperature=501.075 | | Etotal =-10451.928 grad(E)=35.819 E(BOND)=2841.211 E(ANGL)=2444.109 | | E(DIHE)=1990.022 E(IMPR)=204.871 E(VDW )=671.549 E(ELEC)=-18699.291 | | E(HARM)=0.000 E(CDIH)=20.989 E(NCS )=0.000 E(NOE )=74.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=584.782 E(kin)=64.087 temperature=3.669 | | Etotal =581.738 grad(E)=0.650 E(BOND)=93.439 E(ANGL)=64.471 | | E(DIHE)=152.170 E(IMPR)=19.027 E(VDW )=115.369 E(ELEC)=382.397 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=12.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2412.437 E(kin)=8695.766 temperature=497.828 | | Etotal =-11108.203 grad(E)=35.371 E(BOND)=2802.548 E(ANGL)=2450.311 | | E(DIHE)=1906.509 E(IMPR)=202.903 E(VDW )=662.061 E(ELEC)=-19240.029 | | E(HARM)=0.000 E(CDIH)=28.334 E(NCS )=0.000 E(NOE )=79.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2389.711 E(kin)=8741.284 temperature=500.434 | | Etotal =-11130.995 grad(E)=35.223 E(BOND)=2757.340 E(ANGL)=2442.100 | | E(DIHE)=1894.381 E(IMPR)=204.734 E(VDW )=590.936 E(ELEC)=-19113.191 | | E(HARM)=0.000 E(CDIH)=23.780 E(NCS )=0.000 E(NOE )=68.924 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.013 E(kin)=42.696 temperature=2.444 | | Etotal =50.955 grad(E)=0.308 E(BOND)=46.655 E(ANGL)=39.229 | | E(DIHE)=6.683 E(IMPR)=5.594 E(VDW )=39.723 E(ELEC)=77.201 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=10.666 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1756.966 E(kin)=8751.551 temperature=501.022 | | Etotal =-10508.517 grad(E)=35.769 E(BOND)=2834.222 E(ANGL)=2443.942 | | E(DIHE)=1982.052 E(IMPR)=204.860 E(VDW )=664.831 E(ELEC)=-18733.783 | | E(HARM)=0.000 E(CDIH)=21.222 E(NCS )=0.000 E(NOE )=74.137 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=591.565 E(kin)=62.660 temperature=3.587 | | Etotal =587.928 grad(E)=0.650 E(BOND)=93.392 E(ANGL)=62.758 | | E(DIHE)=148.083 E(IMPR)=18.289 E(VDW )=113.264 E(ELEC)=384.220 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=12.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2296.955 E(kin)=8687.670 temperature=497.365 | | Etotal =-10984.625 grad(E)=35.704 E(BOND)=2821.807 E(ANGL)=2511.168 | | E(DIHE)=1910.051 E(IMPR)=195.233 E(VDW )=500.324 E(ELEC)=-19013.645 | | E(HARM)=0.000 E(CDIH)=21.690 E(NCS )=0.000 E(NOE )=68.748 | | 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)=-2417.079 E(kin)=8720.616 temperature=499.251 | | Etotal =-11137.695 grad(E)=35.221 E(BOND)=2761.638 E(ANGL)=2400.194 | | E(DIHE)=1911.586 E(IMPR)=194.062 E(VDW )=584.367 E(ELEC)=-19085.685 | | E(HARM)=0.000 E(CDIH)=20.761 E(NCS )=0.000 E(NOE )=75.381 | | 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)=45.991 E(kin)=55.596 temperature=3.183 | | Etotal =82.276 grad(E)=0.351 E(BOND)=53.568 E(ANGL)=49.591 | | E(DIHE)=13.268 E(IMPR)=2.746 E(VDW )=55.533 E(ELEC)=105.658 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=7.996 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1807.744 E(kin)=8749.172 temperature=500.885 | | Etotal =-10556.915 grad(E)=35.727 E(BOND)=2828.639 E(ANGL)=2440.576 | | E(DIHE)=1976.632 E(IMPR)=204.029 E(VDW )=658.641 E(ELEC)=-18760.852 | | E(HARM)=0.000 E(CDIH)=21.187 E(NCS )=0.000 E(NOE )=74.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=595.091 E(kin)=62.690 temperature=3.589 | | Etotal =589.660 grad(E)=0.649 E(BOND)=92.984 E(ANGL)=62.934 | | E(DIHE)=143.554 E(IMPR)=17.822 E(VDW )=111.977 E(ELEC)=381.996 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=12.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2430.734 E(kin)=8709.323 temperature=498.604 | | Etotal =-11140.057 grad(E)=35.670 E(BOND)=2785.130 E(ANGL)=2456.693 | | E(DIHE)=1870.447 E(IMPR)=200.592 E(VDW )=567.390 E(ELEC)=-19115.765 | | E(HARM)=0.000 E(CDIH)=18.227 E(NCS )=0.000 E(NOE )=77.228 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2375.826 E(kin)=8751.063 temperature=500.994 | | Etotal =-11126.889 grad(E)=35.289 E(BOND)=2762.448 E(ANGL)=2418.051 | | E(DIHE)=1902.652 E(IMPR)=200.232 E(VDW )=527.828 E(ELEC)=-19029.204 | | E(HARM)=0.000 E(CDIH)=23.636 E(NCS )=0.000 E(NOE )=67.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.169 E(kin)=39.588 temperature=2.266 | | Etotal =58.436 grad(E)=0.264 E(BOND)=63.321 E(ANGL)=50.555 | | E(DIHE)=19.800 E(IMPR)=4.038 E(VDW )=32.258 E(ELEC)=57.052 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=5.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1848.321 E(kin)=8749.307 temperature=500.893 | | Etotal =-10597.628 grad(E)=35.696 E(BOND)=2823.911 E(ANGL)=2438.967 | | E(DIHE)=1971.347 E(IMPR)=203.758 E(VDW )=649.298 E(ELEC)=-18780.020 | | E(HARM)=0.000 E(CDIH)=21.362 E(NCS )=0.000 E(NOE )=73.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=591.948 E(kin)=61.331 temperature=3.511 | | Etotal =587.073 grad(E)=0.639 E(BOND)=92.765 E(ANGL)=62.402 | | E(DIHE)=139.738 E(IMPR)=17.235 E(VDW )=113.369 E(ELEC)=374.843 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=11.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2557.612 E(kin)=8791.166 temperature=503.290 | | Etotal =-11348.778 grad(E)=35.252 E(BOND)=2750.001 E(ANGL)=2344.016 | | E(DIHE)=1927.935 E(IMPR)=202.023 E(VDW )=535.713 E(ELEC)=-19193.420 | | E(HARM)=0.000 E(CDIH)=15.316 E(NCS )=0.000 E(NOE )=69.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2565.804 E(kin)=8750.479 temperature=500.960 | | Etotal =-11316.282 grad(E)=35.141 E(BOND)=2749.909 E(ANGL)=2392.246 | | E(DIHE)=1889.622 E(IMPR)=198.172 E(VDW )=539.110 E(ELEC)=-19180.885 | | E(HARM)=0.000 E(CDIH)=21.274 E(NCS )=0.000 E(NOE )=74.271 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.855 E(kin)=64.652 temperature=3.701 | | Etotal =74.900 grad(E)=0.438 E(BOND)=59.510 E(ANGL)=48.696 | | E(DIHE)=26.687 E(IMPR)=5.356 E(VDW )=18.246 E(ELEC)=53.515 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=7.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1896.153 E(kin)=8749.385 temperature=500.898 | | Etotal =-10645.538 grad(E)=35.659 E(BOND)=2818.977 E(ANGL)=2435.853 | | E(DIHE)=1965.899 E(IMPR)=203.386 E(VDW )=641.952 E(ELEC)=-18806.745 | | E(HARM)=0.000 E(CDIH)=21.356 E(NCS )=0.000 E(NOE )=73.784 | | 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 750 steps ----------------------- | E(kin)+E(total)=599.426 E(kin)=61.559 temperature=3.524 | | Etotal =595.137 grad(E)=0.643 E(BOND)=92.782 E(ANGL)=62.676 | | E(DIHE)=136.704 E(IMPR)=16.766 E(VDW )=113.019 E(ELEC)=375.938 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=11.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2599.908 E(kin)=8830.737 temperature=505.555 | | Etotal =-11430.645 grad(E)=34.568 E(BOND)=2653.078 E(ANGL)=2339.846 | | E(DIHE)=1896.958 E(IMPR)=213.316 E(VDW )=547.175 E(ELEC)=-19177.377 | | E(HARM)=0.000 E(CDIH)=26.482 E(NCS )=0.000 E(NOE )=69.879 | | 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)=-2597.652 E(kin)=8738.194 temperature=500.257 | | Etotal =-11335.846 grad(E)=35.127 E(BOND)=2746.124 E(ANGL)=2391.128 | | E(DIHE)=1916.153 E(IMPR)=214.084 E(VDW )=542.530 E(ELEC)=-19232.199 | | E(HARM)=0.000 E(CDIH)=21.477 E(NCS )=0.000 E(NOE )=64.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.181 E(kin)=48.913 temperature=2.800 | | Etotal =50.212 grad(E)=0.323 E(BOND)=58.453 E(ANGL)=36.625 | | E(DIHE)=8.762 E(IMPR)=8.386 E(VDW )=17.679 E(ELEC)=43.975 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=7.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1939.997 E(kin)=8748.685 temperature=500.858 | | Etotal =-10688.682 grad(E)=35.626 E(BOND)=2814.424 E(ANGL)=2433.057 | | E(DIHE)=1962.790 E(IMPR)=204.054 E(VDW )=635.738 E(ELEC)=-18833.336 | | E(HARM)=0.000 E(CDIH)=21.363 E(NCS )=0.000 E(NOE )=73.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=604.732 E(kin)=60.906 temperature=3.487 | | Etotal =600.108 grad(E)=0.641 E(BOND)=92.709 E(ANGL)=62.321 | | E(DIHE)=132.928 E(IMPR)=16.572 E(VDW )=112.132 E(ELEC)=378.449 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=11.668 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2633.994 E(kin)=8790.048 temperature=503.226 | | Etotal =-11424.042 grad(E)=34.831 E(BOND)=2715.584 E(ANGL)=2416.384 | | E(DIHE)=1876.937 E(IMPR)=212.241 E(VDW )=586.545 E(ELEC)=-19304.243 | | E(HARM)=0.000 E(CDIH)=12.478 E(NCS )=0.000 E(NOE )=60.031 | | 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)=-2600.104 E(kin)=8737.612 temperature=500.224 | | Etotal =-11337.716 grad(E)=35.180 E(BOND)=2751.409 E(ANGL)=2425.409 | | E(DIHE)=1890.995 E(IMPR)=213.662 E(VDW )=579.428 E(ELEC)=-19294.913 | | E(HARM)=0.000 E(CDIH)=24.973 E(NCS )=0.000 E(NOE )=71.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.987 E(kin)=49.547 temperature=2.837 | | Etotal =51.670 grad(E)=0.237 E(BOND)=62.486 E(ANGL)=34.232 | | E(DIHE)=17.316 E(IMPR)=4.086 E(VDW )=40.904 E(ELEC)=65.426 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=6.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1978.827 E(kin)=8748.034 temperature=500.820 | | Etotal =-10726.861 grad(E)=35.599 E(BOND)=2810.717 E(ANGL)=2432.607 | | E(DIHE)=1958.567 E(IMPR)=204.620 E(VDW )=632.426 E(ELEC)=-18860.487 | | E(HARM)=0.000 E(CDIH)=21.576 E(NCS )=0.000 E(NOE )=73.114 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=606.899 E(kin)=60.353 temperature=3.455 | | Etotal =602.017 grad(E)=0.633 E(BOND)=92.407 E(ANGL)=61.054 | | E(DIHE)=130.129 E(IMPR)=16.265 E(VDW )=110.036 E(ELEC)=383.205 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=11.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2733.910 E(kin)=8735.043 temperature=500.077 | | Etotal =-11468.953 grad(E)=34.720 E(BOND)=2663.696 E(ANGL)=2366.234 | | E(DIHE)=1867.647 E(IMPR)=191.953 E(VDW )=433.984 E(ELEC)=-19074.353 | | E(HARM)=0.000 E(CDIH)=21.312 E(NCS )=0.000 E(NOE )=60.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2720.333 E(kin)=8744.916 temperature=500.642 | | Etotal =-11465.249 grad(E)=34.957 E(BOND)=2719.062 E(ANGL)=2390.870 | | E(DIHE)=1862.776 E(IMPR)=204.203 E(VDW )=551.144 E(ELEC)=-19279.706 | | E(HARM)=0.000 E(CDIH)=21.780 E(NCS )=0.000 E(NOE )=64.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.074 E(kin)=59.217 temperature=3.390 | | Etotal =59.769 grad(E)=0.289 E(BOND)=65.124 E(ANGL)=54.518 | | E(DIHE)=6.693 E(IMPR)=6.440 E(VDW )=57.856 E(ELEC)=103.906 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=10.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2020.022 E(kin)=8747.861 temperature=500.810 | | Etotal =-10767.882 grad(E)=35.564 E(BOND)=2805.625 E(ANGL)=2430.289 | | E(DIHE)=1953.245 E(IMPR)=204.596 E(VDW )=627.910 E(ELEC)=-18883.777 | | E(HARM)=0.000 E(CDIH)=21.587 E(NCS )=0.000 E(NOE )=72.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=613.832 E(kin)=60.295 temperature=3.452 | | Etotal =609.176 grad(E)=0.636 E(BOND)=93.493 E(ANGL)=61.457 | | E(DIHE)=128.361 E(IMPR)=15.880 E(VDW )=109.398 E(ELEC)=385.368 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=11.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2661.249 E(kin)=8752.298 temperature=501.064 | | Etotal =-11413.546 grad(E)=34.982 E(BOND)=2683.407 E(ANGL)=2348.771 | | E(DIHE)=1856.119 E(IMPR)=203.252 E(VDW )=354.655 E(ELEC)=-18971.086 | | E(HARM)=0.000 E(CDIH)=22.843 E(NCS )=0.000 E(NOE )=88.494 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2686.877 E(kin)=8725.693 temperature=499.541 | | Etotal =-11412.570 grad(E)=34.946 E(BOND)=2721.963 E(ANGL)=2348.497 | | E(DIHE)=1881.816 E(IMPR)=203.032 E(VDW )=386.807 E(ELEC)=-19053.891 | | E(HARM)=0.000 E(CDIH)=23.362 E(NCS )=0.000 E(NOE )=75.843 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.032 E(kin)=36.230 temperature=2.074 | | Etotal =40.402 grad(E)=0.152 E(BOND)=45.674 E(ANGL)=37.362 | | E(DIHE)=8.083 E(IMPR)=7.862 E(VDW )=23.461 E(ELEC)=29.912 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=9.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2055.119 E(kin)=8746.694 temperature=500.744 | | Etotal =-10801.813 grad(E)=35.531 E(BOND)=2801.222 E(ANGL)=2425.984 | | E(DIHE)=1949.486 E(IMPR)=204.514 E(VDW )=615.220 E(ELEC)=-18892.730 | | E(HARM)=0.000 E(CDIH)=21.680 E(NCS )=0.000 E(NOE )=72.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=615.766 E(kin)=59.478 temperature=3.405 | | Etotal =610.224 grad(E)=0.635 E(BOND)=93.486 E(ANGL)=63.129 | | E(DIHE)=125.966 E(IMPR)=15.565 E(VDW )=119.438 E(ELEC)=377.071 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=11.492 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 688139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2577.285 E(kin)=8703.053 temperature=498.245 | | Etotal =-11280.338 grad(E)=35.031 E(BOND)=2651.467 E(ANGL)=2450.750 | | E(DIHE)=1861.331 E(IMPR)=193.206 E(VDW )=462.818 E(ELEC)=-18968.180 | | E(HARM)=0.000 E(CDIH)=20.694 E(NCS )=0.000 E(NOE )=47.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2662.648 E(kin)=8722.151 temperature=499.339 | | Etotal =-11384.798 grad(E)=35.043 E(BOND)=2722.115 E(ANGL)=2384.624 | | E(DIHE)=1850.578 E(IMPR)=186.877 E(VDW )=412.338 E(ELEC)=-19042.068 | | E(HARM)=0.000 E(CDIH)=23.959 E(NCS )=0.000 E(NOE )=76.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.100 E(kin)=62.767 temperature=3.593 | | Etotal =76.296 grad(E)=0.174 E(BOND)=56.069 E(ANGL)=43.716 | | E(DIHE)=5.345 E(IMPR)=7.721 E(VDW )=40.704 E(ELEC)=54.471 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=10.284 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2085.496 E(kin)=8745.467 temperature=500.673 | | Etotal =-10830.963 grad(E)=35.507 E(BOND)=2797.267 E(ANGL)=2423.916 | | E(DIHE)=1944.540 E(IMPR)=203.632 E(VDW )=605.076 E(ELEC)=-18900.197 | | E(HARM)=0.000 E(CDIH)=21.794 E(NCS )=0.000 E(NOE )=73.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=614.678 E(kin)=59.887 temperature=3.428 | | Etotal =608.432 grad(E)=0.630 E(BOND)=93.580 E(ANGL)=62.951 | | E(DIHE)=124.660 E(IMPR)=15.746 E(VDW )=124.861 E(ELEC)=369.162 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=11.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2693.288 E(kin)=8685.138 temperature=497.220 | | Etotal =-11378.426 grad(E)=35.189 E(BOND)=2706.010 E(ANGL)=2395.485 | | E(DIHE)=1880.838 E(IMPR)=193.341 E(VDW )=585.255 E(ELEC)=-19234.012 | | E(HARM)=0.000 E(CDIH)=18.618 E(NCS )=0.000 E(NOE )=76.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2640.410 E(kin)=8748.417 temperature=500.842 | | Etotal =-11388.827 grad(E)=35.112 E(BOND)=2735.065 E(ANGL)=2394.660 | | E(DIHE)=1854.881 E(IMPR)=191.010 E(VDW )=469.074 E(ELEC)=-19121.678 | | E(HARM)=0.000 E(CDIH)=22.859 E(NCS )=0.000 E(NOE )=65.301 | | 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)=77.819 E(kin)=53.381 temperature=3.056 | | Etotal =87.870 grad(E)=0.155 E(BOND)=49.399 E(ANGL)=24.735 | | E(DIHE)=9.227 E(IMPR)=5.550 E(VDW )=37.343 E(ELEC)=71.933 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=8.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2111.920 E(kin)=8745.607 temperature=500.681 | | Etotal =-10857.528 grad(E)=35.488 E(BOND)=2794.305 E(ANGL)=2422.523 | | E(DIHE)=1940.271 E(IMPR)=203.031 E(VDW )=598.600 E(ELEC)=-18910.744 | | E(HARM)=0.000 E(CDIH)=21.845 E(NCS )=0.000 E(NOE )=72.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=611.630 E(kin)=59.596 temperature=3.412 | | Etotal =605.841 grad(E)=0.621 E(BOND)=92.908 E(ANGL)=61.984 | | E(DIHE)=123.161 E(IMPR)=15.646 E(VDW )=125.511 E(ELEC)=363.679 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=11.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2728.094 E(kin)=8691.124 temperature=497.562 | | Etotal =-11419.218 grad(E)=34.856 E(BOND)=2654.719 E(ANGL)=2391.794 | | E(DIHE)=1841.183 E(IMPR)=188.999 E(VDW )=379.869 E(ELEC)=-18947.778 | | E(HARM)=0.000 E(CDIH)=15.695 E(NCS )=0.000 E(NOE )=56.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2682.803 E(kin)=8737.451 temperature=500.215 | | Etotal =-11420.255 grad(E)=35.074 E(BOND)=2729.473 E(ANGL)=2361.276 | | E(DIHE)=1861.619 E(IMPR)=187.553 E(VDW )=447.697 E(ELEC)=-19094.612 | | E(HARM)=0.000 E(CDIH)=19.636 E(NCS )=0.000 E(NOE )=67.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.604 E(kin)=45.395 temperature=2.599 | | Etotal =52.642 grad(E)=0.259 E(BOND)=57.215 E(ANGL)=44.001 | | E(DIHE)=13.696 E(IMPR)=6.989 E(VDW )=96.222 E(ELEC)=108.165 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=9.323 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2137.869 E(kin)=8745.237 temperature=500.660 | | Etotal =-10883.106 grad(E)=35.469 E(BOND)=2791.358 E(ANGL)=2419.739 | | E(DIHE)=1936.696 E(IMPR)=202.328 E(VDW )=591.741 E(ELEC)=-18919.102 | | E(HARM)=0.000 E(CDIH)=21.745 E(NCS )=0.000 E(NOE )=72.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=609.313 E(kin)=59.049 temperature=3.381 | | Etotal =603.510 grad(E)=0.615 E(BOND)=92.578 E(ANGL)=62.595 | | E(DIHE)=121.475 E(IMPR)=15.694 E(VDW )=128.242 E(ELEC)=358.119 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=11.443 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2614.089 E(kin)=8768.536 temperature=501.994 | | Etotal =-11382.625 grad(E)=34.872 E(BOND)=2692.715 E(ANGL)=2481.243 | | E(DIHE)=1860.916 E(IMPR)=191.786 E(VDW )=386.814 E(ELEC)=-19089.785 | | E(HARM)=0.000 E(CDIH)=21.108 E(NCS )=0.000 E(NOE )=72.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2608.445 E(kin)=8721.425 temperature=499.297 | | Etotal =-11329.869 grad(E)=35.185 E(BOND)=2740.486 E(ANGL)=2399.136 | | E(DIHE)=1851.726 E(IMPR)=188.537 E(VDW )=371.972 E(ELEC)=-18974.702 | | E(HARM)=0.000 E(CDIH)=18.743 E(NCS )=0.000 E(NOE )=74.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.591 E(kin)=57.886 temperature=3.314 | | Etotal =51.834 grad(E)=0.198 E(BOND)=50.610 E(ANGL)=43.103 | | E(DIHE)=9.347 E(IMPR)=7.286 E(VDW )=13.779 E(ELEC)=44.590 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=10.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2158.329 E(kin)=8744.201 temperature=500.601 | | Etotal =-10902.531 grad(E)=35.457 E(BOND)=2789.146 E(ANGL)=2418.843 | | E(DIHE)=1933.001 E(IMPR)=201.728 E(VDW )=582.186 E(ELEC)=-18921.519 | | E(HARM)=0.000 E(CDIH)=21.614 E(NCS )=0.000 E(NOE )=72.470 | | 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 1150 steps ----------------------- | E(kin)+E(total)=603.651 E(kin)=59.199 temperature=3.389 | | Etotal =597.333 grad(E)=0.606 E(BOND)=91.744 E(ANGL)=62.018 | | E(DIHE)=120.078 E(IMPR)=15.678 E(VDW )=133.221 E(ELEC)=350.554 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=11.402 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2573.956 E(kin)=8755.180 temperature=501.229 | | Etotal =-11329.136 grad(E)=35.049 E(BOND)=2735.984 E(ANGL)=2355.493 | | E(DIHE)=1859.283 E(IMPR)=186.424 E(VDW )=424.028 E(ELEC)=-18986.801 | | E(HARM)=0.000 E(CDIH)=22.775 E(NCS )=0.000 E(NOE )=73.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2596.652 E(kin)=8729.768 temperature=499.775 | | Etotal =-11326.420 grad(E)=35.156 E(BOND)=2734.401 E(ANGL)=2390.593 | | E(DIHE)=1859.561 E(IMPR)=187.414 E(VDW )=368.123 E(ELEC)=-18958.857 | | E(HARM)=0.000 E(CDIH)=21.594 E(NCS )=0.000 E(NOE )=70.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.564 E(kin)=31.291 temperature=1.791 | | Etotal =34.839 grad(E)=0.191 E(BOND)=45.932 E(ANGL)=52.166 | | E(DIHE)=9.187 E(IMPR)=10.673 E(VDW )=36.457 E(ELEC)=68.881 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=8.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2176.593 E(kin)=8743.600 temperature=500.567 | | Etotal =-10920.193 grad(E)=35.444 E(BOND)=2786.865 E(ANGL)=2417.666 | | E(DIHE)=1929.941 E(IMPR)=201.132 E(VDW )=573.266 E(ELEC)=-18923.075 | | E(HARM)=0.000 E(CDIH)=21.613 E(NCS )=0.000 E(NOE )=72.399 | | 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 1200 steps ----------------------- | E(kin)+E(total)=597.408 E(kin)=58.375 temperature=3.342 | | Etotal =590.902 grad(E)=0.598 E(BOND)=90.961 E(ANGL)=61.897 | | E(DIHE)=118.477 E(IMPR)=15.764 E(VDW )=137.453 E(ELEC)=343.542 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=11.290 | | 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 691203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2575.384 E(kin)=8728.906 temperature=499.725 | | Etotal =-11304.289 grad(E)=35.113 E(BOND)=2763.514 E(ANGL)=2415.668 | | E(DIHE)=1847.006 E(IMPR)=201.214 E(VDW )=366.680 E(ELEC)=-18979.374 | | E(HARM)=0.000 E(CDIH)=20.529 E(NCS )=0.000 E(NOE )=60.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2554.975 E(kin)=8733.403 temperature=499.983 | | Etotal =-11288.378 grad(E)=35.148 E(BOND)=2734.003 E(ANGL)=2418.440 | | E(DIHE)=1852.991 E(IMPR)=198.232 E(VDW )=379.094 E(ELEC)=-18962.269 | | E(HARM)=0.000 E(CDIH)=20.744 E(NCS )=0.000 E(NOE )=70.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.760 E(kin)=39.173 temperature=2.243 | | Etotal =40.572 grad(E)=0.182 E(BOND)=58.749 E(ANGL)=35.949 | | E(DIHE)=6.433 E(IMPR)=5.118 E(VDW )=20.563 E(ELEC)=46.754 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=8.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2191.728 E(kin)=8743.192 temperature=500.543 | | Etotal =-10934.920 grad(E)=35.432 E(BOND)=2784.750 E(ANGL)=2417.697 | | E(DIHE)=1926.863 E(IMPR)=201.016 E(VDW )=565.499 E(ELEC)=-18924.643 | | E(HARM)=0.000 E(CDIH)=21.579 E(NCS )=0.000 E(NOE )=72.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=590.027 E(kin)=57.764 temperature=3.307 | | Etotal =583.498 grad(E)=0.590 E(BOND)=90.489 E(ANGL)=61.071 | | E(DIHE)=117.065 E(IMPR)=15.489 E(VDW )=140.008 E(ELEC)=336.818 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=11.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2610.178 E(kin)=8807.603 temperature=504.231 | | Etotal =-11417.781 grad(E)=34.938 E(BOND)=2771.031 E(ANGL)=2326.337 | | E(DIHE)=1858.533 E(IMPR)=192.676 E(VDW )=312.850 E(ELEC)=-18958.756 | | E(HARM)=0.000 E(CDIH)=25.641 E(NCS )=0.000 E(NOE )=53.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2550.746 E(kin)=8740.245 temperature=500.374 | | Etotal =-11290.991 grad(E)=35.099 E(BOND)=2736.245 E(ANGL)=2353.718 | | E(DIHE)=1863.930 E(IMPR)=190.764 E(VDW )=381.766 E(ELEC)=-18910.634 | | E(HARM)=0.000 E(CDIH)=21.453 E(NCS )=0.000 E(NOE )=71.766 | | 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)=32.483 E(kin)=49.429 temperature=2.830 | | Etotal =60.137 grad(E)=0.189 E(BOND)=41.160 E(ANGL)=32.387 | | E(DIHE)=13.471 E(IMPR)=5.775 E(VDW )=43.103 E(ELEC)=56.684 | | E(HARM)=0.000 E(CDIH)=7.474 E(NCS )=0.000 E(NOE )=11.241 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2205.536 E(kin)=8743.079 temperature=500.537 | | Etotal =-10948.615 grad(E)=35.419 E(BOND)=2782.885 E(ANGL)=2415.236 | | E(DIHE)=1924.443 E(IMPR)=200.621 E(VDW )=558.433 E(ELEC)=-18924.104 | | E(HARM)=0.000 E(CDIH)=21.574 E(NCS )=0.000 E(NOE )=72.297 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=582.709 E(kin)=57.468 temperature=3.290 | | Etotal =576.370 grad(E)=0.583 E(BOND)=89.585 E(ANGL)=61.465 | | E(DIHE)=115.458 E(IMPR)=15.358 E(VDW )=142.015 E(ELEC)=330.476 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=11.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2641.478 E(kin)=8646.015 temperature=494.980 | | Etotal =-11287.493 grad(E)=35.069 E(BOND)=2770.379 E(ANGL)=2419.621 | | E(DIHE)=1855.940 E(IMPR)=194.887 E(VDW )=263.148 E(ELEC)=-18902.862 | | E(HARM)=0.000 E(CDIH)=27.195 E(NCS )=0.000 E(NOE )=84.199 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2624.027 E(kin)=8732.879 temperature=499.953 | | Etotal =-11356.906 grad(E)=35.026 E(BOND)=2724.763 E(ANGL)=2392.882 | | E(DIHE)=1855.351 E(IMPR)=196.114 E(VDW )=286.986 E(ELEC)=-18904.645 | | E(HARM)=0.000 E(CDIH)=20.144 E(NCS )=0.000 E(NOE )=71.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.932 E(kin)=39.885 temperature=2.283 | | Etotal =43.487 grad(E)=0.171 E(BOND)=47.413 E(ANGL)=25.334 | | E(DIHE)=14.873 E(IMPR)=3.911 E(VDW )=80.464 E(ELEC)=51.440 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=12.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2221.036 E(kin)=8742.701 temperature=500.515 | | Etotal =-10963.737 grad(E)=35.405 E(BOND)=2780.732 E(ANGL)=2414.408 | | E(DIHE)=1921.884 E(IMPR)=200.454 E(VDW )=548.379 E(ELEC)=-18923.383 | | E(HARM)=0.000 E(CDIH)=21.521 E(NCS )=0.000 E(NOE )=72.268 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=577.272 E(kin)=56.947 temperature=3.260 | | Etotal =570.889 grad(E)=0.578 E(BOND)=89.062 E(ANGL)=60.660 | | E(DIHE)=114.085 E(IMPR)=15.114 E(VDW )=149.295 E(ELEC)=324.470 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=11.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2603.124 E(kin)=8676.531 temperature=496.727 | | Etotal =-11279.655 grad(E)=35.148 E(BOND)=2767.034 E(ANGL)=2383.865 | | E(DIHE)=1876.716 E(IMPR)=194.467 E(VDW )=317.135 E(ELEC)=-18906.887 | | E(HARM)=0.000 E(CDIH)=26.764 E(NCS )=0.000 E(NOE )=61.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2574.337 E(kin)=8731.023 temperature=499.846 | | Etotal =-11305.360 grad(E)=35.051 E(BOND)=2730.266 E(ANGL)=2396.469 | | E(DIHE)=1859.815 E(IMPR)=204.938 E(VDW )=337.349 E(ELEC)=-18929.198 | | E(HARM)=0.000 E(CDIH)=25.128 E(NCS )=0.000 E(NOE )=69.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.319 E(kin)=42.470 temperature=2.431 | | Etotal =48.066 grad(E)=0.122 E(BOND)=46.264 E(ANGL)=38.651 | | E(DIHE)=10.927 E(IMPR)=6.564 E(VDW )=35.724 E(ELEC)=41.395 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=9.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2233.654 E(kin)=8742.284 temperature=500.491 | | Etotal =-10975.938 grad(E)=35.392 E(BOND)=2778.930 E(ANGL)=2413.768 | | E(DIHE)=1919.667 E(IMPR)=200.615 E(VDW )=540.842 E(ELEC)=-18923.591 | | E(HARM)=0.000 E(CDIH)=21.650 E(NCS )=0.000 E(NOE )=72.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=570.686 E(kin)=56.535 temperature=3.237 | | Etotal =564.249 grad(E)=0.572 E(BOND)=88.390 E(ANGL)=60.105 | | E(DIHE)=112.639 E(IMPR)=14.916 E(VDW )=151.896 E(ELEC)=318.721 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=11.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2620.270 E(kin)=8767.869 temperature=501.956 | | Etotal =-11388.139 grad(E)=34.901 E(BOND)=2749.682 E(ANGL)=2355.867 | | E(DIHE)=1846.846 E(IMPR)=188.553 E(VDW )=481.837 E(ELEC)=-19107.060 | | E(HARM)=0.000 E(CDIH)=10.917 E(NCS )=0.000 E(NOE )=85.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2586.857 E(kin)=8737.217 temperature=500.201 | | Etotal =-11324.074 grad(E)=35.099 E(BOND)=2747.023 E(ANGL)=2385.227 | | E(DIHE)=1852.588 E(IMPR)=195.749 E(VDW )=418.115 E(ELEC)=-19019.314 | | E(HARM)=0.000 E(CDIH)=20.966 E(NCS )=0.000 E(NOE )=75.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.281 E(kin)=42.044 temperature=2.407 | | Etotal =51.948 grad(E)=0.220 E(BOND)=58.203 E(ANGL)=25.443 | | E(DIHE)=11.785 E(IMPR)=4.467 E(VDW )=39.549 E(ELEC)=71.810 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=11.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2245.833 E(kin)=8742.109 temperature=500.481 | | Etotal =-10987.942 grad(E)=35.382 E(BOND)=2777.830 E(ANGL)=2412.783 | | E(DIHE)=1917.354 E(IMPR)=200.447 E(VDW )=536.610 E(ELEC)=-18926.892 | | E(HARM)=0.000 E(CDIH)=21.626 E(NCS )=0.000 E(NOE )=72.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=564.479 E(kin)=56.105 temperature=3.212 | | Etotal =558.145 grad(E)=0.566 E(BOND)=87.716 E(ANGL)=59.477 | | E(DIHE)=111.376 E(IMPR)=14.707 E(VDW )=151.103 E(ELEC)=313.948 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=11.220 | | 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 688272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2726.570 E(kin)=8704.675 temperature=498.338 | | Etotal =-11431.245 grad(E)=34.791 E(BOND)=2786.377 E(ANGL)=2319.119 | | E(DIHE)=1831.628 E(IMPR)=208.281 E(VDW )=432.683 E(ELEC)=-19098.172 | | E(HARM)=0.000 E(CDIH)=19.015 E(NCS )=0.000 E(NOE )=69.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2638.834 E(kin)=8744.914 temperature=500.642 | | Etotal =-11383.749 grad(E)=35.053 E(BOND)=2743.329 E(ANGL)=2374.928 | | E(DIHE)=1858.932 E(IMPR)=200.586 E(VDW )=440.488 E(ELEC)=-19097.096 | | E(HARM)=0.000 E(CDIH)=17.976 E(NCS )=0.000 E(NOE )=77.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.498 E(kin)=43.609 temperature=2.497 | | Etotal =66.661 grad(E)=0.163 E(BOND)=53.045 E(ANGL)=31.660 | | E(DIHE)=13.523 E(IMPR)=5.795 E(VDW )=37.445 E(ELEC)=37.026 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=10.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2258.933 E(kin)=8742.203 temperature=500.487 | | Etotal =-11001.136 grad(E)=35.371 E(BOND)=2776.680 E(ANGL)=2411.522 | | E(DIHE)=1915.407 E(IMPR)=200.451 E(VDW )=533.406 E(ELEC)=-18932.565 | | E(HARM)=0.000 E(CDIH)=21.504 E(NCS )=0.000 E(NOE )=72.459 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=559.524 E(kin)=55.736 temperature=3.191 | | Etotal =553.478 grad(E)=0.560 E(BOND)=87.005 E(ANGL)=59.154 | | E(DIHE)=110.033 E(IMPR)=14.499 E(VDW )=149.718 E(ELEC)=310.253 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=11.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2646.601 E(kin)=8691.266 temperature=497.570 | | Etotal =-11337.867 grad(E)=34.973 E(BOND)=2823.906 E(ANGL)=2369.008 | | E(DIHE)=1875.719 E(IMPR)=216.262 E(VDW )=385.271 E(ELEC)=-19104.474 | | E(HARM)=0.000 E(CDIH)=33.334 E(NCS )=0.000 E(NOE )=63.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2652.453 E(kin)=8722.966 temperature=499.385 | | Etotal =-11375.419 grad(E)=35.109 E(BOND)=2737.222 E(ANGL)=2379.274 | | E(DIHE)=1846.857 E(IMPR)=206.889 E(VDW )=381.264 E(ELEC)=-19016.595 | | E(HARM)=0.000 E(CDIH)=17.973 E(NCS )=0.000 E(NOE )=71.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.304 E(kin)=56.178 temperature=3.216 | | Etotal =56.112 grad(E)=0.300 E(BOND)=47.775 E(ANGL)=47.814 | | E(DIHE)=8.844 E(IMPR)=5.066 E(VDW )=23.716 E(ELEC)=38.608 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=7.929 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2271.627 E(kin)=8741.582 temperature=500.451 | | Etotal =-11013.210 grad(E)=35.363 E(BOND)=2775.407 E(ANGL)=2410.481 | | E(DIHE)=1913.195 E(IMPR)=200.659 E(VDW )=528.499 E(ELEC)=-18935.276 | | E(HARM)=0.000 E(CDIH)=21.390 E(NCS )=0.000 E(NOE )=72.435 | | 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 1550 steps ----------------------- | E(kin)+E(total)=554.821 E(kin)=55.854 temperature=3.198 | | Etotal =548.572 grad(E)=0.556 E(BOND)=86.301 E(ANGL)=59.098 | | E(DIHE)=108.930 E(IMPR)=14.337 E(VDW )=149.777 E(ELEC)=305.647 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=11.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2627.602 E(kin)=8699.726 temperature=498.055 | | Etotal =-11327.328 grad(E)=35.218 E(BOND)=2766.073 E(ANGL)=2392.150 | | E(DIHE)=1849.293 E(IMPR)=189.310 E(VDW )=377.044 E(ELEC)=-19011.259 | | E(HARM)=0.000 E(CDIH)=19.832 E(NCS )=0.000 E(NOE )=90.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2646.113 E(kin)=8732.561 temperature=499.935 | | Etotal =-11378.675 grad(E)=35.169 E(BOND)=2738.973 E(ANGL)=2398.677 | | E(DIHE)=1865.685 E(IMPR)=199.234 E(VDW )=359.806 E(ELEC)=-19030.757 | | E(HARM)=0.000 E(CDIH)=20.347 E(NCS )=0.000 E(NOE )=69.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.050 E(kin)=41.679 temperature=2.386 | | Etotal =45.782 grad(E)=0.266 E(BOND)=42.875 E(ANGL)=39.015 | | E(DIHE)=14.046 E(IMPR)=9.132 E(VDW )=25.062 E(ELEC)=29.114 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=10.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2283.330 E(kin)=8741.300 temperature=500.435 | | Etotal =-11024.630 grad(E)=35.357 E(BOND)=2774.268 E(ANGL)=2410.112 | | E(DIHE)=1911.711 E(IMPR)=200.615 E(VDW )=523.227 E(ELEC)=-18938.259 | | E(HARM)=0.000 E(CDIH)=21.358 E(NCS )=0.000 E(NOE )=72.339 | | 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 1600 steps ----------------------- | E(kin)+E(total)=549.967 E(kin)=55.488 temperature=3.177 | | Etotal =543.724 grad(E)=0.550 E(BOND)=85.515 E(ANGL)=58.610 | | E(DIHE)=107.562 E(IMPR)=14.205 E(VDW )=150.377 E(ELEC)=301.336 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=11.118 | | 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 684602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2646.497 E(kin)=8679.937 temperature=496.922 | | Etotal =-11326.434 grad(E)=35.081 E(BOND)=2767.160 E(ANGL)=2328.006 | | E(DIHE)=1884.684 E(IMPR)=186.925 E(VDW )=371.924 E(ELEC)=-18951.433 | | E(HARM)=0.000 E(CDIH)=13.342 E(NCS )=0.000 E(NOE )=72.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2616.300 E(kin)=8735.794 temperature=500.120 | | Etotal =-11352.093 grad(E)=35.171 E(BOND)=2749.419 E(ANGL)=2342.972 | | E(DIHE)=1856.066 E(IMPR)=197.489 E(VDW )=363.351 E(ELEC)=-18953.705 | | E(HARM)=0.000 E(CDIH)=17.999 E(NCS )=0.000 E(NOE )=74.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.104 E(kin)=41.944 temperature=2.401 | | Etotal =47.304 grad(E)=0.245 E(BOND)=51.000 E(ANGL)=45.681 | | E(DIHE)=12.585 E(IMPR)=7.748 E(VDW )=13.326 E(ELEC)=25.704 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=3.891 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2293.420 E(kin)=8741.133 temperature=500.425 | | Etotal =-11034.553 grad(E)=35.351 E(BOND)=2773.515 E(ANGL)=2408.078 | | E(DIHE)=1910.024 E(IMPR)=200.520 E(VDW )=518.382 E(ELEC)=-18938.728 | | E(HARM)=0.000 E(CDIH)=21.256 E(NCS )=0.000 E(NOE )=72.399 | | 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 1650 steps ----------------------- | E(kin)+E(total)=544.586 E(kin)=55.135 temperature=3.156 | | Etotal =538.420 grad(E)=0.544 E(BOND)=84.783 E(ANGL)=59.387 | | E(DIHE)=106.371 E(IMPR)=14.064 E(VDW )=150.614 E(ELEC)=296.781 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=10.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2529.245 E(kin)=8798.053 temperature=503.684 | | Etotal =-11327.298 grad(E)=34.763 E(BOND)=2717.782 E(ANGL)=2324.952 | | E(DIHE)=1870.338 E(IMPR)=206.141 E(VDW )=321.372 E(ELEC)=-18846.638 | | E(HARM)=0.000 E(CDIH)=17.672 E(NCS )=0.000 E(NOE )=61.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2580.260 E(kin)=8722.019 temperature=499.331 | | Etotal =-11302.280 grad(E)=35.177 E(BOND)=2751.486 E(ANGL)=2358.282 | | E(DIHE)=1879.592 E(IMPR)=194.642 E(VDW )=359.514 E(ELEC)=-18941.917 | | E(HARM)=0.000 E(CDIH)=21.366 E(NCS )=0.000 E(NOE )=74.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.820 E(kin)=48.648 temperature=2.785 | | Etotal =62.949 grad(E)=0.273 E(BOND)=62.894 E(ANGL)=29.406 | | E(DIHE)=11.622 E(IMPR)=9.156 E(VDW )=27.902 E(ELEC)=63.167 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=9.588 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2301.857 E(kin)=8740.571 temperature=500.393 | | Etotal =-11042.428 grad(E)=35.346 E(BOND)=2772.867 E(ANGL)=2406.613 | | E(DIHE)=1909.129 E(IMPR)=200.347 E(VDW )=513.710 E(ELEC)=-18938.821 | | E(HARM)=0.000 E(CDIH)=21.259 E(NCS )=0.000 E(NOE )=72.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=538.757 E(kin)=55.050 temperature=3.152 | | Etotal =532.477 grad(E)=0.539 E(BOND)=84.303 E(ANGL)=59.323 | | E(DIHE)=104.940 E(IMPR)=13.979 E(VDW )=150.866 E(ELEC)=292.585 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=10.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2492.651 E(kin)=8672.296 temperature=496.484 | | Etotal =-11164.947 grad(E)=35.237 E(BOND)=2741.719 E(ANGL)=2360.379 | | E(DIHE)=1840.858 E(IMPR)=204.685 E(VDW )=274.629 E(ELEC)=-18692.087 | | E(HARM)=0.000 E(CDIH)=25.824 E(NCS )=0.000 E(NOE )=79.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2483.615 E(kin)=8726.250 temperature=499.573 | | Etotal =-11209.865 grad(E)=35.327 E(BOND)=2765.064 E(ANGL)=2381.765 | | E(DIHE)=1852.712 E(IMPR)=204.447 E(VDW )=317.485 E(ELEC)=-18819.710 | | E(HARM)=0.000 E(CDIH)=19.994 E(NCS )=0.000 E(NOE )=68.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.559 E(kin)=43.815 temperature=2.508 | | Etotal =40.313 grad(E)=0.207 E(BOND)=51.928 E(ANGL)=28.380 | | E(DIHE)=10.700 E(IMPR)=4.475 E(VDW )=35.981 E(ELEC)=42.697 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=6.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2307.050 E(kin)=8740.162 temperature=500.370 | | Etotal =-11047.212 grad(E)=35.345 E(BOND)=2772.644 E(ANGL)=2405.903 | | E(DIHE)=1907.517 E(IMPR)=200.464 E(VDW )=508.103 E(ELEC)=-18935.418 | | E(HARM)=0.000 E(CDIH)=21.223 E(NCS )=0.000 E(NOE )=72.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=531.876 E(kin)=54.813 temperature=3.138 | | Etotal =525.600 grad(E)=0.532 E(BOND)=83.562 E(ANGL)=58.812 | | E(DIHE)=103.872 E(IMPR)=13.816 E(VDW )=152.368 E(ELEC)=289.147 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=10.860 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 682678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2454.432 E(kin)=8733.725 temperature=500.001 | | Etotal =-11188.156 grad(E)=35.434 E(BOND)=2720.399 E(ANGL)=2384.964 | | E(DIHE)=1860.188 E(IMPR)=210.687 E(VDW )=258.074 E(ELEC)=-18727.809 | | E(HARM)=0.000 E(CDIH)=15.401 E(NCS )=0.000 E(NOE )=89.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2417.317 E(kin)=8731.962 temperature=499.900 | | Etotal =-11149.279 grad(E)=35.413 E(BOND)=2778.767 E(ANGL)=2370.454 | | E(DIHE)=1846.793 E(IMPR)=199.152 E(VDW )=298.403 E(ELEC)=-18746.116 | | E(HARM)=0.000 E(CDIH)=22.964 E(NCS )=0.000 E(NOE )=80.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.343 E(kin)=47.963 temperature=2.746 | | Etotal =53.731 grad(E)=0.217 E(BOND)=58.002 E(ANGL)=38.534 | | E(DIHE)=11.499 E(IMPR)=8.118 E(VDW )=30.038 E(ELEC)=38.951 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=8.728 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2310.113 E(kin)=8739.934 temperature=500.357 | | Etotal =-11050.047 grad(E)=35.347 E(BOND)=2772.814 E(ANGL)=2404.919 | | E(DIHE)=1905.831 E(IMPR)=200.428 E(VDW )=502.278 E(ELEC)=-18930.160 | | E(HARM)=0.000 E(CDIH)=21.271 E(NCS )=0.000 E(NOE )=72.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=524.781 E(kin)=54.651 temperature=3.129 | | Etotal =518.598 grad(E)=0.526 E(BOND)=82.964 E(ANGL)=58.634 | | E(DIHE)=102.922 E(IMPR)=13.691 E(VDW )=154.220 E(ELEC)=286.868 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=10.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2404.804 E(kin)=8734.436 temperature=500.042 | | Etotal =-11139.239 grad(E)=35.431 E(BOND)=2736.983 E(ANGL)=2342.364 | | E(DIHE)=1862.065 E(IMPR)=199.773 E(VDW )=325.218 E(ELEC)=-18707.538 | | E(HARM)=0.000 E(CDIH)=30.634 E(NCS )=0.000 E(NOE )=71.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2412.636 E(kin)=8726.399 temperature=499.582 | | Etotal =-11139.035 grad(E)=35.489 E(BOND)=2781.719 E(ANGL)=2365.170 | | E(DIHE)=1860.661 E(IMPR)=201.637 E(VDW )=296.765 E(ELEC)=-18741.286 | | E(HARM)=0.000 E(CDIH)=22.056 E(NCS )=0.000 E(NOE )=74.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.514 E(kin)=32.743 temperature=1.875 | | Etotal =42.342 grad(E)=0.131 E(BOND)=46.315 E(ANGL)=35.070 | | E(DIHE)=3.979 E(IMPR)=5.580 E(VDW )=18.836 E(ELEC)=33.207 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=6.876 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2312.884 E(kin)=8739.568 temperature=500.336 | | Etotal =-11052.452 grad(E)=35.351 E(BOND)=2773.055 E(ANGL)=2403.844 | | E(DIHE)=1904.610 E(IMPR)=200.460 E(VDW )=496.724 E(ELEC)=-18925.055 | | E(HARM)=0.000 E(CDIH)=21.293 E(NCS )=0.000 E(NOE )=72.617 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=517.938 E(kin)=54.220 temperature=3.104 | | Etotal =511.793 grad(E)=0.520 E(BOND)=82.202 E(ANGL)=58.479 | | E(DIHE)=101.787 E(IMPR)=13.537 E(VDW )=155.760 E(ELEC)=284.670 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=10.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2417.627 E(kin)=8883.408 temperature=508.570 | | Etotal =-11301.035 grad(E)=34.897 E(BOND)=2623.621 E(ANGL)=2325.985 | | E(DIHE)=1873.177 E(IMPR)=195.257 E(VDW )=323.562 E(ELEC)=-18726.516 | | E(HARM)=0.000 E(CDIH)=21.542 E(NCS )=0.000 E(NOE )=62.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2382.636 E(kin)=8738.570 temperature=500.279 | | Etotal =-11121.205 grad(E)=35.557 E(BOND)=2786.255 E(ANGL)=2364.464 | | E(DIHE)=1872.123 E(IMPR)=192.106 E(VDW )=370.993 E(ELEC)=-18795.968 | | E(HARM)=0.000 E(CDIH)=20.746 E(NCS )=0.000 E(NOE )=68.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.215 E(kin)=48.195 temperature=2.759 | | Etotal =54.977 grad(E)=0.265 E(BOND)=62.739 E(ANGL)=25.480 | | E(DIHE)=8.631 E(IMPR)=8.237 E(VDW )=20.813 E(ELEC)=39.295 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=6.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2314.719 E(kin)=8739.542 temperature=500.334 | | Etotal =-11054.261 grad(E)=35.357 E(BOND)=2773.402 E(ANGL)=2402.808 | | E(DIHE)=1903.755 E(IMPR)=200.240 E(VDW )=493.415 E(ELEC)=-18921.658 | | E(HARM)=0.000 E(CDIH)=21.278 E(NCS )=0.000 E(NOE )=72.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=511.216 E(kin)=54.070 temperature=3.095 | | Etotal =505.212 grad(E)=0.516 E(BOND)=81.776 E(ANGL)=58.195 | | E(DIHE)=100.583 E(IMPR)=13.491 E(VDW )=155.046 E(ELEC)=281.731 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=10.736 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 684293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2549.284 E(kin)=8720.084 temperature=499.220 | | Etotal =-11269.368 grad(E)=35.127 E(BOND)=2741.048 E(ANGL)=2338.428 | | E(DIHE)=1838.757 E(IMPR)=194.966 E(VDW )=482.559 E(ELEC)=-18961.529 | | E(HARM)=0.000 E(CDIH)=23.511 E(NCS )=0.000 E(NOE )=72.893 | | 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)=-2474.514 E(kin)=8746.126 temperature=500.711 | | Etotal =-11220.640 grad(E)=35.441 E(BOND)=2770.835 E(ANGL)=2382.914 | | E(DIHE)=1856.212 E(IMPR)=202.686 E(VDW )=374.730 E(ELEC)=-18903.610 | | E(HARM)=0.000 E(CDIH)=22.923 E(NCS )=0.000 E(NOE )=72.670 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.216 E(kin)=51.261 temperature=2.935 | | Etotal =74.006 grad(E)=0.241 E(BOND)=62.843 E(ANGL)=35.834 | | E(DIHE)=14.389 E(IMPR)=8.996 E(VDW )=56.065 E(ELEC)=103.420 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=6.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2318.816 E(kin)=8739.711 temperature=500.344 | | Etotal =-11058.527 grad(E)=35.359 E(BOND)=2773.337 E(ANGL)=2402.298 | | E(DIHE)=1902.536 E(IMPR)=200.303 E(VDW )=490.372 E(ELEC)=-18921.195 | | E(HARM)=0.000 E(CDIH)=21.320 E(NCS )=0.000 E(NOE )=72.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=505.329 E(kin)=54.010 temperature=3.092 | | Etotal =499.527 grad(E)=0.511 E(BOND)=81.347 E(ANGL)=57.816 | | E(DIHE)=99.596 E(IMPR)=13.400 E(VDW )=154.452 E(ELEC)=278.603 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=10.652 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 684374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2500.636 E(kin)=8823.464 temperature=505.139 | | Etotal =-11324.100 grad(E)=35.355 E(BOND)=2691.276 E(ANGL)=2334.298 | | E(DIHE)=1851.552 E(IMPR)=195.754 E(VDW )=370.971 E(ELEC)=-18846.598 | | E(HARM)=0.000 E(CDIH)=15.774 E(NCS )=0.000 E(NOE )=62.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2474.647 E(kin)=8731.675 temperature=499.884 | | Etotal =-11206.322 grad(E)=35.450 E(BOND)=2768.364 E(ANGL)=2400.568 | | E(DIHE)=1850.493 E(IMPR)=200.467 E(VDW )=379.376 E(ELEC)=-18893.631 | | E(HARM)=0.000 E(CDIH)=19.378 E(NCS )=0.000 E(NOE )=68.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.887 E(kin)=43.759 temperature=2.505 | | Etotal =48.989 grad(E)=0.148 E(BOND)=51.199 E(ANGL)=37.951 | | E(DIHE)=8.562 E(IMPR)=6.740 E(VDW )=62.113 E(ELEC)=64.556 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=7.199 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2322.712 E(kin)=8739.510 temperature=500.332 | | Etotal =-11062.222 grad(E)=35.361 E(BOND)=2773.212 E(ANGL)=2402.255 | | E(DIHE)=1901.235 E(IMPR)=200.307 E(VDW )=487.597 E(ELEC)=-18920.506 | | E(HARM)=0.000 E(CDIH)=21.272 E(NCS )=0.000 E(NOE )=72.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=499.592 E(kin)=53.792 temperature=3.080 | | Etotal =493.843 grad(E)=0.505 E(BOND)=80.734 E(ANGL)=57.403 | | E(DIHE)=98.688 E(IMPR)=13.275 E(VDW )=153.804 E(ELEC)=275.321 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=10.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : 0.07056 -0.05075 0.00735 ang. mom. [amu A/ps] : 493820.25064 224068.77756 9149.89278 kin. ener. [Kcal/mol] : 2.66402 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 14948 exclusions, 5050 interactions(1-4) and 9898 GB exclusions NBONDS: found 684852 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)=-1331.768 E(kin)=8665.159 temperature=496.076 | | Etotal =-9996.927 grad(E)=34.874 E(BOND)=2642.601 E(ANGL)=2397.476 | | E(DIHE)=3085.920 E(IMPR)=274.055 E(VDW )=370.971 E(ELEC)=-18846.598 | | E(HARM)=0.000 E(CDIH)=15.774 E(NCS )=0.000 E(NOE )=62.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1351.416 E(kin)=8814.135 temperature=504.605 | | Etotal =-10165.551 grad(E)=35.125 E(BOND)=2746.335 E(ANGL)=2384.467 | | E(DIHE)=2935.323 E(IMPR)=253.353 E(VDW )=345.587 E(ELEC)=-18933.221 | | E(HARM)=0.000 E(CDIH)=24.200 E(NCS )=0.000 E(NOE )=78.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1234.789 E(kin)=8739.841 temperature=500.351 | | Etotal =-9974.631 grad(E)=35.656 E(BOND)=2778.116 E(ANGL)=2448.430 | | E(DIHE)=2982.196 E(IMPR)=253.627 E(VDW )=329.652 E(ELEC)=-18865.146 | | E(HARM)=0.000 E(CDIH)=19.449 E(NCS )=0.000 E(NOE )=79.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.313 E(kin)=73.782 temperature=4.224 | | Etotal =88.093 grad(E)=0.329 E(BOND)=52.030 E(ANGL)=48.697 | | E(DIHE)=41.972 E(IMPR)=10.301 E(VDW )=15.344 E(ELEC)=38.247 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=12.551 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1267.225 E(kin)=8670.508 temperature=496.382 | | Etotal =-9937.733 grad(E)=35.982 E(BOND)=2795.232 E(ANGL)=2466.056 | | E(DIHE)=2914.165 E(IMPR)=224.900 E(VDW )=291.917 E(ELEC)=-18745.061 | | E(HARM)=0.000 E(CDIH)=34.029 E(NCS )=0.000 E(NOE )=81.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1309.531 E(kin)=8723.123 temperature=499.394 | | Etotal =-10032.653 grad(E)=35.568 E(BOND)=2768.166 E(ANGL)=2447.848 | | E(DIHE)=2933.963 E(IMPR)=237.503 E(VDW )=346.900 E(ELEC)=-18869.963 | | E(HARM)=0.000 E(CDIH)=22.848 E(NCS )=0.000 E(NOE )=80.082 | | 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)=36.575 E(kin)=77.434 temperature=4.433 | | Etotal =88.601 grad(E)=0.581 E(BOND)=68.427 E(ANGL)=56.303 | | E(DIHE)=11.931 E(IMPR)=7.300 E(VDW )=67.115 E(ELEC)=99.418 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=4.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1272.160 E(kin)=8731.482 temperature=499.873 | | Etotal =-10003.642 grad(E)=35.612 E(BOND)=2773.141 E(ANGL)=2448.139 | | E(DIHE)=2958.080 E(IMPR)=245.565 E(VDW )=338.276 E(ELEC)=-18867.554 | | E(HARM)=0.000 E(CDIH)=21.148 E(NCS )=0.000 E(NOE )=79.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=55.202 E(kin)=76.091 temperature=4.356 | | Etotal =92.989 grad(E)=0.474 E(BOND)=60.987 E(ANGL)=52.638 | | E(DIHE)=39.161 E(IMPR)=12.029 E(VDW )=49.440 E(ELEC)=75.360 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=9.546 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1397.613 E(kin)=8716.172 temperature=498.996 | | Etotal =-10113.785 grad(E)=35.606 E(BOND)=2697.707 E(ANGL)=2412.200 | | E(DIHE)=2915.287 E(IMPR)=249.231 E(VDW )=382.840 E(ELEC)=-18872.438 | | E(HARM)=0.000 E(CDIH)=26.429 E(NCS )=0.000 E(NOE )=74.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1331.593 E(kin)=8750.010 temperature=500.933 | | Etotal =-10081.603 grad(E)=35.510 E(BOND)=2769.146 E(ANGL)=2413.550 | | E(DIHE)=2910.242 E(IMPR)=250.613 E(VDW )=334.673 E(ELEC)=-18855.113 | | E(HARM)=0.000 E(CDIH)=21.121 E(NCS )=0.000 E(NOE )=74.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.321 E(kin)=54.651 temperature=3.129 | | Etotal =69.600 grad(E)=0.458 E(BOND)=57.151 E(ANGL)=61.630 | | E(DIHE)=13.092 E(IMPR)=10.898 E(VDW )=48.879 E(ELEC)=53.266 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=8.413 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1291.971 E(kin)=8737.658 temperature=500.226 | | Etotal =-10029.629 grad(E)=35.578 E(BOND)=2771.810 E(ANGL)=2436.610 | | E(DIHE)=2942.134 E(IMPR)=247.248 E(VDW )=337.075 E(ELEC)=-18863.407 | | E(HARM)=0.000 E(CDIH)=21.139 E(NCS )=0.000 E(NOE )=77.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=57.952 E(kin)=70.226 temperature=4.020 | | Etotal =93.434 grad(E)=0.471 E(BOND)=59.766 E(ANGL)=58.130 | | E(DIHE)=39.851 E(IMPR)=11.904 E(VDW )=49.283 E(ELEC)=69.038 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=9.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1417.912 E(kin)=8658.626 temperature=495.702 | | Etotal =-10076.538 grad(E)=35.837 E(BOND)=2734.483 E(ANGL)=2504.604 | | E(DIHE)=2903.353 E(IMPR)=261.898 E(VDW )=455.488 E(ELEC)=-19023.890 | | E(HARM)=0.000 E(CDIH)=20.417 E(NCS )=0.000 E(NOE )=67.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1400.874 E(kin)=8736.484 temperature=500.159 | | Etotal =-10137.358 grad(E)=35.451 E(BOND)=2755.041 E(ANGL)=2391.082 | | E(DIHE)=2906.639 E(IMPR)=242.215 E(VDW )=356.344 E(ELEC)=-18881.078 | | E(HARM)=0.000 E(CDIH)=20.194 E(NCS )=0.000 E(NOE )=72.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.466 E(kin)=52.697 temperature=3.017 | | Etotal =55.206 grad(E)=0.321 E(BOND)=56.943 E(ANGL)=60.665 | | E(DIHE)=8.302 E(IMPR)=9.735 E(VDW )=32.279 E(ELEC)=66.619 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=7.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1319.197 E(kin)=8737.364 temperature=500.210 | | Etotal =-10056.561 grad(E)=35.546 E(BOND)=2767.617 E(ANGL)=2425.228 | | E(DIHE)=2933.260 E(IMPR)=245.989 E(VDW )=341.892 E(ELEC)=-18867.825 | | E(HARM)=0.000 E(CDIH)=20.903 E(NCS )=0.000 E(NOE )=76.374 | | 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 200 steps ----------------------- | E(kin)+E(total)=69.550 E(kin)=66.282 temperature=3.795 | | Etotal =97.393 grad(E)=0.442 E(BOND)=59.517 E(ANGL)=61.992 | | E(DIHE)=38.007 E(IMPR)=11.607 E(VDW )=46.386 E(ELEC)=68.868 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=9.403 | | 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] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : 0.00949 0.07963 0.00372 ang. mom. [amu A/ps] : 330329.98336 255392.24837 -55596.93238 kin. ener. [Kcal/mol] : 2.25655 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-1512.933 E(kin)=8442.456 temperature=483.326 | | Etotal =-9955.389 grad(E)=35.383 E(BOND)=2685.581 E(ANGL)=2569.897 | | E(DIHE)=2903.353 E(IMPR)=366.658 E(VDW )=455.488 E(ELEC)=-19023.890 | | E(HARM)=0.000 E(CDIH)=20.417 E(NCS )=0.000 E(NOE )=67.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2179.324 E(kin)=8341.726 temperature=477.559 | | Etotal =-10521.050 grad(E)=34.743 E(BOND)=2660.835 E(ANGL)=2241.711 | | E(DIHE)=2915.319 E(IMPR)=288.517 E(VDW )=380.505 E(ELEC)=-19118.772 | | E(HARM)=0.000 E(CDIH)=20.059 E(NCS )=0.000 E(NOE )=90.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1980.315 E(kin)=8377.559 temperature=479.611 | | Etotal =-10357.875 grad(E)=34.832 E(BOND)=2696.043 E(ANGL)=2360.939 | | E(DIHE)=2909.974 E(IMPR)=309.168 E(VDW )=384.430 E(ELEC)=-19113.235 | | E(HARM)=0.000 E(CDIH)=18.179 E(NCS )=0.000 E(NOE )=76.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.185 E(kin)=68.015 temperature=3.894 | | Etotal =141.308 grad(E)=0.291 E(BOND)=74.183 E(ANGL)=57.854 | | E(DIHE)=7.661 E(IMPR)=17.605 E(VDW )=21.397 E(ELEC)=74.642 | | E(HARM)=0.000 E(CDIH)=3.873 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 | ------------------------------------------------------------------------------- NBONDS: found 686817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2129.162 E(kin)=8368.528 temperature=479.094 | | Etotal =-10497.690 grad(E)=34.376 E(BOND)=2696.359 E(ANGL)=2269.237 | | E(DIHE)=2917.254 E(IMPR)=264.786 E(VDW )=356.934 E(ELEC)=-19093.589 | | E(HARM)=0.000 E(CDIH)=15.995 E(NCS )=0.000 E(NOE )=75.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2142.004 E(kin)=8290.399 temperature=474.621 | | Etotal =-10432.403 grad(E)=34.609 E(BOND)=2670.167 E(ANGL)=2331.499 | | E(DIHE)=2905.785 E(IMPR)=288.056 E(VDW )=367.227 E(ELEC)=-19094.853 | | E(HARM)=0.000 E(CDIH)=20.669 E(NCS )=0.000 E(NOE )=79.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.765 E(kin)=49.801 temperature=2.851 | | Etotal =64.443 grad(E)=0.130 E(BOND)=53.483 E(ANGL)=52.003 | | E(DIHE)=12.218 E(IMPR)=12.129 E(VDW )=29.867 E(ELEC)=75.873 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=7.898 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2061.160 E(kin)=8333.979 temperature=477.116 | | Etotal =-10395.139 grad(E)=34.720 E(BOND)=2683.105 E(ANGL)=2346.219 | | E(DIHE)=2907.879 E(IMPR)=298.612 E(VDW )=375.828 E(ELEC)=-19104.044 | | E(HARM)=0.000 E(CDIH)=19.424 E(NCS )=0.000 E(NOE )=77.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.306 E(kin)=73.840 temperature=4.227 | | Etotal =115.970 grad(E)=0.251 E(BOND)=65.948 E(ANGL)=56.942 | | E(DIHE)=10.410 E(IMPR)=18.438 E(VDW )=27.366 E(ELEC)=75.819 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=7.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2263.614 E(kin)=8271.373 temperature=473.532 | | Etotal =-10534.987 grad(E)=34.208 E(BOND)=2746.295 E(ANGL)=2249.939 | | E(DIHE)=2902.825 E(IMPR)=264.430 E(VDW )=454.992 E(ELEC)=-19254.051 | | E(HARM)=0.000 E(CDIH)=18.571 E(NCS )=0.000 E(NOE )=82.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2238.472 E(kin)=8310.522 temperature=475.773 | | Etotal =-10548.994 grad(E)=34.474 E(BOND)=2665.573 E(ANGL)=2304.745 | | E(DIHE)=2908.978 E(IMPR)=252.843 E(VDW )=382.735 E(ELEC)=-19163.831 | | E(HARM)=0.000 E(CDIH)=22.165 E(NCS )=0.000 E(NOE )=77.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.905 E(kin)=42.656 temperature=2.442 | | Etotal =59.990 grad(E)=0.186 E(BOND)=68.386 E(ANGL)=37.123 | | E(DIHE)=6.637 E(IMPR)=10.299 E(VDW )=19.517 E(ELEC)=53.997 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=4.678 | | 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)=-2120.264 E(kin)=8326.160 temperature=476.668 | | Etotal =-10446.424 grad(E)=34.638 E(BOND)=2677.261 E(ANGL)=2332.394 | | E(DIHE)=2908.246 E(IMPR)=283.356 E(VDW )=378.131 E(ELEC)=-19123.973 | | E(HARM)=0.000 E(CDIH)=20.338 E(NCS )=0.000 E(NOE )=77.824 | | 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 150 steps ----------------------- | E(kin)+E(total)=160.207 E(kin)=66.058 temperature=3.782 | | Etotal =124.201 grad(E)=0.259 E(BOND)=67.280 E(ANGL)=54.801 | | E(DIHE)=9.338 E(IMPR)=26.972 E(VDW )=25.236 E(ELEC)=74.824 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=6.955 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 688371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2261.208 E(kin)=8278.577 temperature=473.944 | | Etotal =-10539.786 grad(E)=34.564 E(BOND)=2685.516 E(ANGL)=2395.702 | | E(DIHE)=2919.686 E(IMPR)=284.916 E(VDW )=342.352 E(ELEC)=-19248.440 | | E(HARM)=0.000 E(CDIH)=17.177 E(NCS )=0.000 E(NOE )=63.306 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2244.379 E(kin)=8298.813 temperature=475.103 | | Etotal =-10543.192 grad(E)=34.460 E(BOND)=2657.537 E(ANGL)=2324.628 | | E(DIHE)=2924.459 E(IMPR)=264.778 E(VDW )=399.955 E(ELEC)=-19204.469 | | E(HARM)=0.000 E(CDIH)=18.168 E(NCS )=0.000 E(NOE )=71.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.288 E(kin)=47.109 temperature=2.697 | | Etotal =51.206 grad(E)=0.202 E(BOND)=54.905 E(ANGL)=41.602 | | E(DIHE)=11.364 E(IMPR)=8.020 E(VDW )=82.160 E(ELEC)=85.424 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=9.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2151.293 E(kin)=8319.323 temperature=476.277 | | Etotal =-10470.616 grad(E)=34.594 E(BOND)=2672.330 E(ANGL)=2330.453 | | E(DIHE)=2912.299 E(IMPR)=278.711 E(VDW )=383.587 E(ELEC)=-19144.097 | | E(HARM)=0.000 E(CDIH)=19.795 E(NCS )=0.000 E(NOE )=76.306 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.413 E(kin)=62.990 temperature=3.606 | | Etotal =118.240 grad(E)=0.258 E(BOND)=64.973 E(ANGL)=51.927 | | E(DIHE)=12.123 E(IMPR)=25.028 E(VDW )=47.482 E(ELEC)=85.077 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=8.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : -0.03324 -0.00452 0.00810 ang. mom. [amu A/ps] : 53941.76641 96474.40797 29926.83979 kin. ener. [Kcal/mol] : 0.41700 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-2498.247 E(kin)=7906.384 temperature=452.636 | | Etotal =-10404.631 grad(E)=34.206 E(BOND)=2641.218 E(ANGL)=2461.189 | | E(DIHE)=2919.686 E(IMPR)=398.882 E(VDW )=342.352 E(ELEC)=-19248.440 | | E(HARM)=0.000 E(CDIH)=17.177 E(NCS )=0.000 E(NOE )=63.306 | | 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 689239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2960.333 E(kin)=7826.800 temperature=448.080 | | Etotal =-10787.133 grad(E)=33.961 E(BOND)=2578.700 E(ANGL)=2219.537 | | E(DIHE)=2887.599 E(IMPR)=295.276 E(VDW )=354.998 E(ELEC)=-19223.611 | | E(HARM)=0.000 E(CDIH)=19.784 E(NCS )=0.000 E(NOE )=80.584 | | 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)=-2783.713 E(kin)=7915.860 temperature=453.179 | | Etotal =-10699.573 grad(E)=33.761 E(BOND)=2543.404 E(ANGL)=2233.007 | | E(DIHE)=2921.615 E(IMPR)=320.975 E(VDW )=317.990 E(ELEC)=-19123.589 | | E(HARM)=0.000 E(CDIH)=15.605 E(NCS )=0.000 E(NOE )=71.420 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.824 E(kin)=49.391 temperature=2.828 | | Etotal =116.430 grad(E)=0.258 E(BOND)=44.650 E(ANGL)=65.907 | | E(DIHE)=17.245 E(IMPR)=20.815 E(VDW )=35.414 E(ELEC)=44.761 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=8.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3020.899 E(kin)=7875.327 temperature=450.858 | | Etotal =-10896.226 grad(E)=33.437 E(BOND)=2519.222 E(ANGL)=2183.792 | | E(DIHE)=2915.572 E(IMPR)=294.756 E(VDW )=364.368 E(ELEC)=-19263.202 | | E(HARM)=0.000 E(CDIH)=13.395 E(NCS )=0.000 E(NOE )=75.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3047.228 E(kin)=7867.653 temperature=450.419 | | Etotal =-10914.881 grad(E)=33.479 E(BOND)=2506.793 E(ANGL)=2183.742 | | E(DIHE)=2888.000 E(IMPR)=287.221 E(VDW )=328.976 E(ELEC)=-19206.353 | | E(HARM)=0.000 E(CDIH)=21.516 E(NCS )=0.000 E(NOE )=75.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.268 E(kin)=54.494 temperature=3.120 | | Etotal =68.652 grad(E)=0.220 E(BOND)=49.830 E(ANGL)=33.236 | | E(DIHE)=12.717 E(IMPR)=5.822 E(VDW )=15.099 E(ELEC)=54.992 | | E(HARM)=0.000 E(CDIH)=5.807 E(NCS )=0.000 E(NOE )=6.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2915.471 E(kin)=7891.756 temperature=451.799 | | Etotal =-10807.227 grad(E)=33.620 E(BOND)=2525.098 E(ANGL)=2208.374 | | E(DIHE)=2904.807 E(IMPR)=304.098 E(VDW )=323.483 E(ELEC)=-19164.971 | | E(HARM)=0.000 E(CDIH)=18.560 E(NCS )=0.000 E(NOE )=73.323 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.025 E(kin)=57.319 temperature=3.281 | | Etotal =143.958 grad(E)=0.278 E(BOND)=50.729 E(ANGL)=57.714 | | E(DIHE)=22.629 E(IMPR)=22.769 E(VDW )=27.771 E(ELEC)=65.010 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=7.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3232.794 E(kin)=7876.066 temperature=450.901 | | Etotal =-11108.859 grad(E)=33.401 E(BOND)=2519.143 E(ANGL)=2114.248 | | E(DIHE)=2894.113 E(IMPR)=283.933 E(VDW )=478.714 E(ELEC)=-19500.038 | | E(HARM)=0.000 E(CDIH)=23.927 E(NCS )=0.000 E(NOE )=77.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3106.449 E(kin)=7887.820 temperature=451.574 | | Etotal =-10994.269 grad(E)=33.409 E(BOND)=2513.947 E(ANGL)=2179.728 | | E(DIHE)=2879.662 E(IMPR)=298.223 E(VDW )=408.463 E(ELEC)=-19367.333 | | E(HARM)=0.000 E(CDIH)=17.365 E(NCS )=0.000 E(NOE )=75.675 | | 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)=79.073 E(kin)=43.243 temperature=2.476 | | Etotal =93.742 grad(E)=0.158 E(BOND)=58.387 E(ANGL)=45.924 | | E(DIHE)=13.874 E(IMPR)=9.126 E(VDW )=37.454 E(ELEC)=94.669 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2979.130 E(kin)=7890.444 temperature=451.724 | | Etotal =-10869.574 grad(E)=33.549 E(BOND)=2521.381 E(ANGL)=2198.826 | | E(DIHE)=2896.426 E(IMPR)=302.140 E(VDW )=351.810 E(ELEC)=-19232.425 | | E(HARM)=0.000 E(CDIH)=18.162 E(NCS )=0.000 E(NOE )=74.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.669 E(kin)=53.076 temperature=3.039 | | Etotal =156.587 grad(E)=0.264 E(BOND)=53.662 E(ANGL)=55.731 | | E(DIHE)=23.368 E(IMPR)=19.520 E(VDW )=50.858 E(ELEC)=122.086 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=6.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3298.080 E(kin)=7971.968 temperature=456.391 | | Etotal =-11270.048 grad(E)=32.854 E(BOND)=2416.705 E(ANGL)=2153.015 | | E(DIHE)=2871.036 E(IMPR)=296.088 E(VDW )=390.904 E(ELEC)=-19484.700 | | E(HARM)=0.000 E(CDIH)=17.311 E(NCS )=0.000 E(NOE )=69.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3266.905 E(kin)=7869.437 temperature=450.521 | | Etotal =-11136.343 grad(E)=33.234 E(BOND)=2492.199 E(ANGL)=2144.869 | | E(DIHE)=2879.088 E(IMPR)=298.009 E(VDW )=422.608 E(ELEC)=-19461.939 | | E(HARM)=0.000 E(CDIH)=16.588 E(NCS )=0.000 E(NOE )=72.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.468 E(kin)=33.800 temperature=1.935 | | Etotal =38.834 grad(E)=0.180 E(BOND)=55.476 E(ANGL)=28.962 | | E(DIHE)=11.888 E(IMPR)=5.977 E(VDW )=30.220 E(ELEC)=64.707 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=4.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3051.074 E(kin)=7885.192 temperature=451.423 | | Etotal =-10936.266 grad(E)=33.471 E(BOND)=2514.086 E(ANGL)=2185.336 | | E(DIHE)=2892.091 E(IMPR)=301.107 E(VDW )=369.509 E(ELEC)=-19289.803 | | E(HARM)=0.000 E(CDIH)=17.768 E(NCS )=0.000 E(NOE )=73.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.859 E(kin)=49.811 temperature=2.852 | | Etotal =179.193 grad(E)=0.281 E(BOND)=55.577 E(ANGL)=55.543 | | E(DIHE)=22.388 E(IMPR)=17.260 E(VDW )=55.750 E(ELEC)=148.669 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=6.486 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : -0.04297 0.06098 0.04335 ang. mom. [amu A/ps] : -31493.13775 199099.31516 74883.86330 kin. ener. [Kcal/mol] : 2.60684 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-3641.762 E(kin)=7495.352 temperature=429.105 | | Etotal =-11137.114 grad(E)=32.536 E(BOND)=2371.689 E(ANGL)=2212.530 | | E(DIHE)=2871.036 E(IMPR)=414.524 E(VDW )=390.904 E(ELEC)=-19484.700 | | E(HARM)=0.000 E(CDIH)=17.311 E(NCS )=0.000 E(NOE )=69.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4094.097 E(kin)=7424.100 temperature=425.026 | | Etotal =-11518.197 grad(E)=32.575 E(BOND)=2438.412 E(ANGL)=1989.349 | | E(DIHE)=2891.003 E(IMPR)=307.296 E(VDW )=475.644 E(ELEC)=-19708.912 | | E(HARM)=0.000 E(CDIH)=24.989 E(NCS )=0.000 E(NOE )=64.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3922.239 E(kin)=7479.320 temperature=428.187 | | Etotal =-11401.559 grad(E)=32.466 E(BOND)=2449.479 E(ANGL)=2032.449 | | E(DIHE)=2873.991 E(IMPR)=347.133 E(VDW )=457.403 E(ELEC)=-19653.045 | | E(HARM)=0.000 E(CDIH)=16.871 E(NCS )=0.000 E(NOE )=74.161 | | 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 50 steps ----------------------- | E(kin)+E(total)=137.760 E(kin)=48.637 temperature=2.784 | | Etotal =121.157 grad(E)=0.282 E(BOND)=39.603 E(ANGL)=55.186 | | E(DIHE)=12.693 E(IMPR)=24.356 E(VDW )=33.148 E(ELEC)=68.484 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=7.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4121.610 E(kin)=7466.535 temperature=427.455 | | Etotal =-11588.144 grad(E)=32.343 E(BOND)=2372.605 E(ANGL)=1992.373 | | E(DIHE)=2884.885 E(IMPR)=336.543 E(VDW )=483.426 E(ELEC)=-19750.260 | | E(HARM)=0.000 E(CDIH)=14.647 E(NCS )=0.000 E(NOE )=77.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4110.298 E(kin)=7427.802 temperature=425.238 | | Etotal =-11538.100 grad(E)=32.271 E(BOND)=2436.657 E(ANGL)=1998.899 | | E(DIHE)=2889.273 E(IMPR)=326.867 E(VDW )=447.483 E(ELEC)=-19720.165 | | E(HARM)=0.000 E(CDIH)=16.542 E(NCS )=0.000 E(NOE )=66.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.054 E(kin)=28.770 temperature=1.647 | | Etotal =30.822 grad(E)=0.174 E(BOND)=29.303 E(ANGL)=25.183 | | E(DIHE)=14.500 E(IMPR)=9.130 E(VDW )=22.952 E(ELEC)=28.598 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=5.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4016.269 E(kin)=7453.561 temperature=426.712 | | Etotal =-11469.829 grad(E)=32.368 E(BOND)=2443.068 E(ANGL)=2015.674 | | E(DIHE)=2881.632 E(IMPR)=337.000 E(VDW )=452.443 E(ELEC)=-19686.605 | | E(HARM)=0.000 E(CDIH)=16.707 E(NCS )=0.000 E(NOE )=70.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.615 E(kin)=47.541 temperature=2.722 | | Etotal =111.693 grad(E)=0.254 E(BOND)=35.421 E(ANGL)=46.057 | | E(DIHE)=15.622 E(IMPR)=20.999 E(VDW )=28.938 E(ELEC)=62.291 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=7.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4231.371 E(kin)=7329.617 temperature=419.617 | | Etotal =-11560.988 grad(E)=32.638 E(BOND)=2438.101 E(ANGL)=2046.490 | | E(DIHE)=2879.403 E(IMPR)=318.524 E(VDW )=493.104 E(ELEC)=-19832.673 | | E(HARM)=0.000 E(CDIH)=20.564 E(NCS )=0.000 E(NOE )=75.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4164.738 E(kin)=7435.396 temperature=425.673 | | Etotal =-11600.135 grad(E)=32.207 E(BOND)=2420.356 E(ANGL)=2006.858 | | E(DIHE)=2875.557 E(IMPR)=316.683 E(VDW )=419.346 E(ELEC)=-19734.997 | | E(HARM)=0.000 E(CDIH)=16.528 E(NCS )=0.000 E(NOE )=79.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.258 E(kin)=39.298 temperature=2.250 | | Etotal =54.589 grad(E)=0.296 E(BOND)=29.573 E(ANGL)=38.807 | | E(DIHE)=10.421 E(IMPR)=10.683 E(VDW )=31.880 E(ELEC)=51.359 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=5.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4065.758 E(kin)=7447.506 temperature=426.366 | | Etotal =-11513.265 grad(E)=32.315 E(BOND)=2435.497 E(ANGL)=2012.735 | | E(DIHE)=2879.607 E(IMPR)=330.228 E(VDW )=441.410 E(ELEC)=-19702.736 | | E(HARM)=0.000 E(CDIH)=16.647 E(NCS )=0.000 E(NOE )=73.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.394 E(kin)=45.770 temperature=2.620 | | Etotal =114.383 grad(E)=0.279 E(BOND)=35.250 E(ANGL)=43.970 | | E(DIHE)=14.391 E(IMPR)=20.585 E(VDW )=33.771 E(ELEC)=63.138 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=8.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4275.747 E(kin)=7449.386 temperature=426.473 | | Etotal =-11725.134 grad(E)=31.810 E(BOND)=2374.631 E(ANGL)=2041.684 | | E(DIHE)=2875.899 E(IMPR)=330.307 E(VDW )=542.752 E(ELEC)=-19976.009 | | E(HARM)=0.000 E(CDIH)=19.440 E(NCS )=0.000 E(NOE )=66.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4207.553 E(kin)=7430.072 temperature=425.368 | | Etotal =-11637.626 grad(E)=32.161 E(BOND)=2423.610 E(ANGL)=2018.219 | | E(DIHE)=2887.340 E(IMPR)=321.114 E(VDW )=544.439 E(ELEC)=-19919.180 | | E(HARM)=0.000 E(CDIH)=16.816 E(NCS )=0.000 E(NOE )=70.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.925 E(kin)=47.964 temperature=2.746 | | Etotal =59.678 grad(E)=0.373 E(BOND)=28.393 E(ANGL)=32.096 | | E(DIHE)=12.258 E(IMPR)=10.343 E(VDW )=18.460 E(ELEC)=46.259 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=5.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4101.207 E(kin)=7443.148 temperature=426.116 | | Etotal =-11544.355 grad(E)=32.276 E(BOND)=2432.525 E(ANGL)=2014.106 | | E(DIHE)=2881.540 E(IMPR)=327.949 E(VDW )=467.167 E(ELEC)=-19756.847 | | E(HARM)=0.000 E(CDIH)=16.689 E(NCS )=0.000 E(NOE )=72.514 | | 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 200 steps ----------------------- | E(kin)+E(total)=130.706 E(kin)=46.939 temperature=2.687 | | Etotal =116.631 grad(E)=0.312 E(BOND)=34.058 E(ANGL)=41.391 | | E(DIHE)=14.287 E(IMPR)=18.977 E(VDW )=54.137 E(ELEC)=110.945 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=7.753 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : 0.01681 -0.05044 0.00351 ang. mom. [amu A/ps] :-113306.79262 -29611.90206 248064.03084 kin. ener. [Kcal/mol] : 0.99413 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-4682.352 E(kin)=6896.246 temperature=394.806 | | Etotal =-11578.598 grad(E)=31.608 E(BOND)=2334.494 E(ANGL)=2096.233 | | E(DIHE)=2875.899 E(IMPR)=462.430 E(VDW )=542.752 E(ELEC)=-19976.009 | | E(HARM)=0.000 E(CDIH)=19.440 E(NCS )=0.000 E(NOE )=66.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4960.065 E(kin)=6990.584 temperature=400.207 | | Etotal =-11950.648 grad(E)=31.440 E(BOND)=2333.755 E(ANGL)=1936.784 | | E(DIHE)=2876.993 E(IMPR)=317.671 E(VDW )=475.625 E(ELEC)=-19992.850 | | E(HARM)=0.000 E(CDIH)=22.596 E(NCS )=0.000 E(NOE )=78.780 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4832.766 E(kin)=7024.093 temperature=402.126 | | Etotal =-11856.859 grad(E)=31.364 E(BOND)=2333.005 E(ANGL)=1973.644 | | E(DIHE)=2882.813 E(IMPR)=350.890 E(VDW )=519.085 E(ELEC)=-20005.152 | | E(HARM)=0.000 E(CDIH)=15.396 E(NCS )=0.000 E(NOE )=73.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.966 E(kin)=43.552 temperature=2.493 | | Etotal =95.219 grad(E)=0.195 E(BOND)=34.404 E(ANGL)=37.472 | | E(DIHE)=8.231 E(IMPR)=31.895 E(VDW )=26.670 E(ELEC)=27.282 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=4.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5073.408 E(kin)=7041.615 temperature=403.129 | | Etotal =-12115.023 grad(E)=31.242 E(BOND)=2323.011 E(ANGL)=1902.296 | | E(DIHE)=2909.247 E(IMPR)=321.232 E(VDW )=598.126 E(ELEC)=-20254.242 | | E(HARM)=0.000 E(CDIH)=18.546 E(NCS )=0.000 E(NOE )=66.760 | | 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)=-4993.723 E(kin)=7001.310 temperature=400.821 | | Etotal =-11995.033 grad(E)=31.168 E(BOND)=2319.153 E(ANGL)=1928.562 | | E(DIHE)=2891.974 E(IMPR)=319.317 E(VDW )=532.463 E(ELEC)=-20076.636 | | E(HARM)=0.000 E(CDIH)=15.969 E(NCS )=0.000 E(NOE )=74.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.398 E(kin)=44.331 temperature=2.538 | | Etotal =55.316 grad(E)=0.117 E(BOND)=31.929 E(ANGL)=37.722 | | E(DIHE)=12.693 E(IMPR)=12.317 E(VDW )=65.647 E(ELEC)=107.514 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=4.814 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4913.244 E(kin)=7012.701 temperature=401.473 | | Etotal =-11925.946 grad(E)=31.266 E(BOND)=2326.079 E(ANGL)=1951.103 | | E(DIHE)=2887.394 E(IMPR)=335.103 E(VDW )=525.774 E(ELEC)=-20040.894 | | E(HARM)=0.000 E(CDIH)=15.683 E(NCS )=0.000 E(NOE )=73.812 | | 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 100 steps ----------------------- | E(kin)+E(total)=106.463 E(kin)=45.396 temperature=2.599 | | Etotal =104.098 grad(E)=0.188 E(BOND)=33.905 E(ANGL)=43.837 | | E(DIHE)=11.636 E(IMPR)=28.874 E(VDW )=50.548 E(ELEC)=86.193 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=4.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5177.922 E(kin)=7056.284 temperature=403.969 | | Etotal =-12234.206 grad(E)=30.588 E(BOND)=2237.928 E(ANGL)=1859.311 | | E(DIHE)=2883.511 E(IMPR)=328.316 E(VDW )=566.956 E(ELEC)=-20201.332 | | E(HARM)=0.000 E(CDIH)=19.288 E(NCS )=0.000 E(NOE )=71.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5154.209 E(kin)=6999.538 temperature=400.720 | | Etotal =-12153.747 grad(E)=31.005 E(BOND)=2300.648 E(ANGL)=1919.142 | | E(DIHE)=2895.056 E(IMPR)=326.794 E(VDW )=562.120 E(ELEC)=-20241.394 | | E(HARM)=0.000 E(CDIH)=16.149 E(NCS )=0.000 E(NOE )=67.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.034 E(kin)=50.956 temperature=2.917 | | Etotal =57.036 grad(E)=0.183 E(BOND)=39.083 E(ANGL)=32.560 | | E(DIHE)=9.020 E(IMPR)=10.679 E(VDW )=18.153 E(ELEC)=21.910 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=7.287 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4993.566 E(kin)=7008.313 temperature=401.222 | | Etotal =-12001.879 grad(E)=31.179 E(BOND)=2317.602 E(ANGL)=1940.449 | | E(DIHE)=2889.948 E(IMPR)=332.334 E(VDW )=537.889 E(ELEC)=-20107.727 | | E(HARM)=0.000 E(CDIH)=15.838 E(NCS )=0.000 E(NOE )=71.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.985 E(kin)=47.727 temperature=2.732 | | Etotal =140.856 grad(E)=0.223 E(BOND)=37.673 E(ANGL)=43.145 | | E(DIHE)=11.421 E(IMPR)=24.681 E(VDW )=45.900 E(ELEC)=118.517 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=6.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5193.127 E(kin)=7005.186 temperature=401.043 | | Etotal =-12198.313 grad(E)=30.877 E(BOND)=2285.161 E(ANGL)=1880.753 | | E(DIHE)=2904.526 E(IMPR)=317.573 E(VDW )=550.671 E(ELEC)=-20234.329 | | E(HARM)=0.000 E(CDIH)=16.707 E(NCS )=0.000 E(NOE )=80.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5188.266 E(kin)=6988.175 temperature=400.069 | | Etotal =-12176.441 grad(E)=30.929 E(BOND)=2292.483 E(ANGL)=1907.311 | | E(DIHE)=2889.525 E(IMPR)=342.789 E(VDW )=564.352 E(ELEC)=-20261.440 | | E(HARM)=0.000 E(CDIH)=16.755 E(NCS )=0.000 E(NOE )=71.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.415 E(kin)=34.748 temperature=1.989 | | Etotal =34.729 grad(E)=0.147 E(BOND)=28.882 E(ANGL)=33.270 | | E(DIHE)=7.633 E(IMPR)=11.895 E(VDW )=41.142 E(ELEC)=35.588 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=7.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5042.241 E(kin)=7003.279 temperature=400.934 | | Etotal =-12045.520 grad(E)=31.116 E(BOND)=2311.322 E(ANGL)=1932.165 | | E(DIHE)=2889.842 E(IMPR)=334.948 E(VDW )=544.505 E(ELEC)=-20146.156 | | E(HARM)=0.000 E(CDIH)=16.067 E(NCS )=0.000 E(NOE )=71.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.411 E(kin)=45.676 temperature=2.615 | | Etotal =144.552 grad(E)=0.233 E(BOND)=37.300 E(ANGL)=43.345 | | E(DIHE)=10.603 E(IMPR)=22.644 E(VDW )=46.202 E(ELEC)=123.619 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=6.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : -0.03345 -0.02889 0.02007 ang. mom. [amu A/ps] : 275046.37868 -29169.45103 -33046.49930 kin. ener. [Kcal/mol] : 0.82500 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-5498.683 E(kin)=6562.635 temperature=375.707 | | Etotal =-12061.318 grad(E)=30.732 E(BOND)=2246.956 E(ANGL)=1928.924 | | E(DIHE)=2904.526 E(IMPR)=444.602 E(VDW )=550.671 E(ELEC)=-20234.329 | | E(HARM)=0.000 E(CDIH)=16.707 E(NCS )=0.000 E(NOE )=80.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6063.562 E(kin)=6612.833 temperature=378.581 | | Etotal =-12676.395 grad(E)=30.072 E(BOND)=2189.840 E(ANGL)=1762.038 | | E(DIHE)=2896.458 E(IMPR)=313.994 E(VDW )=540.222 E(ELEC)=-20471.010 | | E(HARM)=0.000 E(CDIH)=19.265 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5831.654 E(kin)=6620.893 temperature=379.043 | | Etotal =-12452.547 grad(E)=30.417 E(BOND)=2217.998 E(ANGL)=1825.854 | | E(DIHE)=2894.698 E(IMPR)=362.419 E(VDW )=509.347 E(ELEC)=-20346.562 | | E(HARM)=0.000 E(CDIH)=15.857 E(NCS )=0.000 E(NOE )=67.841 | | 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 50 steps ----------------------- | E(kin)+E(total)=174.027 E(kin)=47.386 temperature=2.713 | | Etotal =155.083 grad(E)=0.251 E(BOND)=33.131 E(ANGL)=40.511 | | E(DIHE)=7.381 E(IMPR)=28.286 E(VDW )=29.313 E(ELEC)=92.760 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=5.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6222.914 E(kin)=6526.910 temperature=373.662 | | Etotal =-12749.824 grad(E)=29.886 E(BOND)=2142.348 E(ANGL)=1816.144 | | E(DIHE)=2900.579 E(IMPR)=327.190 E(VDW )=686.458 E(ELEC)=-20722.587 | | E(HARM)=0.000 E(CDIH)=18.357 E(NCS )=0.000 E(NOE )=81.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6167.214 E(kin)=6567.386 temperature=375.979 | | Etotal =-12734.601 grad(E)=30.037 E(BOND)=2191.317 E(ANGL)=1793.366 | | E(DIHE)=2889.229 E(IMPR)=328.949 E(VDW )=647.285 E(ELEC)=-20669.992 | | E(HARM)=0.000 E(CDIH)=14.117 E(NCS )=0.000 E(NOE )=71.129 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.937 E(kin)=37.764 temperature=2.162 | | Etotal =36.554 grad(E)=0.134 E(BOND)=31.784 E(ANGL)=28.816 | | E(DIHE)=6.572 E(IMPR)=12.504 E(VDW )=66.148 E(ELEC)=80.359 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=7.285 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5999.434 E(kin)=6594.139 temperature=377.511 | | Etotal =-12593.574 grad(E)=30.227 E(BOND)=2204.657 E(ANGL)=1809.610 | | E(DIHE)=2891.964 E(IMPR)=345.684 E(VDW )=578.316 E(ELEC)=-20508.277 | | E(HARM)=0.000 E(CDIH)=14.987 E(NCS )=0.000 E(NOE )=69.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=209.448 E(kin)=50.512 temperature=2.892 | | Etotal =180.505 grad(E)=0.277 E(BOND)=35.099 E(ANGL)=38.725 | | E(DIHE)=7.504 E(IMPR)=27.537 E(VDW )=85.873 E(ELEC)=183.528 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=6.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6266.405 E(kin)=6510.949 temperature=372.748 | | Etotal =-12777.354 grad(E)=29.788 E(BOND)=2152.855 E(ANGL)=1793.488 | | E(DIHE)=2895.855 E(IMPR)=312.010 E(VDW )=675.165 E(ELEC)=-20699.420 | | E(HARM)=0.000 E(CDIH)=14.180 E(NCS )=0.000 E(NOE )=78.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6252.810 E(kin)=6554.930 temperature=375.266 | | Etotal =-12807.740 grad(E)=29.924 E(BOND)=2183.402 E(ANGL)=1771.288 | | E(DIHE)=2887.199 E(IMPR)=313.200 E(VDW )=655.699 E(ELEC)=-20707.747 | | E(HARM)=0.000 E(CDIH)=15.116 E(NCS )=0.000 E(NOE )=74.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.030 E(kin)=33.686 temperature=1.929 | | Etotal =42.984 grad(E)=0.138 E(BOND)=23.110 E(ANGL)=29.994 | | E(DIHE)=9.939 E(IMPR)=15.586 E(VDW )=20.047 E(ELEC)=18.354 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=7.830 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6083.893 E(kin)=6581.070 temperature=376.763 | | Etotal =-12664.963 grad(E)=30.126 E(BOND)=2197.572 E(ANGL)=1796.836 | | E(DIHE)=2890.376 E(IMPR)=334.856 E(VDW )=604.110 E(ELEC)=-20574.767 | | E(HARM)=0.000 E(CDIH)=15.030 E(NCS )=0.000 E(NOE )=71.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=209.519 E(kin)=49.202 temperature=2.817 | | Etotal =180.361 grad(E)=0.279 E(BOND)=33.162 E(ANGL)=40.323 | | E(DIHE)=8.690 E(IMPR)=28.653 E(VDW )=79.879 E(ELEC)=177.226 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=7.378 | | 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 702519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6219.769 E(kin)=6564.394 temperature=375.808 | | Etotal =-12784.163 grad(E)=29.986 E(BOND)=2172.634 E(ANGL)=1779.620 | | E(DIHE)=2891.291 E(IMPR)=310.295 E(VDW )=622.706 E(ELEC)=-20637.402 | | E(HARM)=0.000 E(CDIH)=14.831 E(NCS )=0.000 E(NOE )=61.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6232.557 E(kin)=6547.105 temperature=374.818 | | Etotal =-12779.662 grad(E)=29.935 E(BOND)=2186.386 E(ANGL)=1783.875 | | E(DIHE)=2890.336 E(IMPR)=329.081 E(VDW )=629.820 E(ELEC)=-20687.123 | | E(HARM)=0.000 E(CDIH)=16.606 E(NCS )=0.000 E(NOE )=71.356 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.394 E(kin)=23.046 temperature=1.319 | | Etotal =25.270 grad(E)=0.162 E(BOND)=25.907 E(ANGL)=27.317 | | E(DIHE)=14.772 E(IMPR)=14.859 E(VDW )=32.616 E(ELEC)=42.097 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=4.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6121.059 E(kin)=6572.579 temperature=376.277 | | Etotal =-12693.637 grad(E)=30.078 E(BOND)=2194.776 E(ANGL)=1793.596 | | E(DIHE)=2890.366 E(IMPR)=333.412 E(VDW )=610.538 E(ELEC)=-20602.856 | | E(HARM)=0.000 E(CDIH)=15.424 E(NCS )=0.000 E(NOE )=71.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.646 E(kin)=46.527 temperature=2.664 | | Etotal =164.389 grad(E)=0.268 E(BOND)=31.875 E(ANGL)=37.915 | | E(DIHE)=10.545 E(IMPR)=26.023 E(VDW )=71.941 E(ELEC)=162.379 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=6.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : -0.03382 0.02806 0.06321 ang. mom. [amu A/ps] : 115528.84128 158921.68356 -23388.98194 kin. ener. [Kcal/mol] : 2.07529 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-6579.971 E(kin)=6064.419 temperature=347.185 | | Etotal =-12644.391 grad(E)=29.911 E(BOND)=2136.759 E(ANGL)=1831.148 | | E(DIHE)=2891.291 E(IMPR)=434.413 E(VDW )=622.706 E(ELEC)=-20637.402 | | E(HARM)=0.000 E(CDIH)=14.831 E(NCS )=0.000 E(NOE )=61.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7098.182 E(kin)=6156.358 temperature=352.448 | | Etotal =-13254.540 grad(E)=29.157 E(BOND)=2108.479 E(ANGL)=1663.730 | | E(DIHE)=2903.191 E(IMPR)=321.452 E(VDW )=633.362 E(ELEC)=-20969.289 | | E(HARM)=0.000 E(CDIH)=20.251 E(NCS )=0.000 E(NOE )=64.283 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6917.719 E(kin)=6179.465 temperature=353.771 | | Etotal =-13097.185 grad(E)=29.096 E(BOND)=2129.707 E(ANGL)=1703.703 | | E(DIHE)=2897.930 E(IMPR)=343.758 E(VDW )=563.737 E(ELEC)=-20820.313 | | E(HARM)=0.000 E(CDIH)=15.841 E(NCS )=0.000 E(NOE )=68.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.489 E(kin)=59.939 temperature=3.431 | | Etotal =146.931 grad(E)=0.338 E(BOND)=32.301 E(ANGL)=42.253 | | E(DIHE)=9.972 E(IMPR)=31.129 E(VDW )=35.629 E(ELEC)=88.595 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=4.412 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 706128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7367.428 E(kin)=6117.191 temperature=350.206 | | Etotal =-13484.620 grad(E)=28.754 E(BOND)=2096.815 E(ANGL)=1667.880 | | E(DIHE)=2894.387 E(IMPR)=312.703 E(VDW )=801.427 E(ELEC)=-21355.610 | | E(HARM)=0.000 E(CDIH)=20.143 E(NCS )=0.000 E(NOE )=77.635 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7224.823 E(kin)=6145.410 temperature=351.822 | | Etotal =-13370.233 grad(E)=28.792 E(BOND)=2105.951 E(ANGL)=1654.400 | | E(DIHE)=2906.255 E(IMPR)=311.823 E(VDW )=728.501 E(ELEC)=-21165.654 | | E(HARM)=0.000 E(CDIH)=16.072 E(NCS )=0.000 E(NOE )=72.420 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.589 E(kin)=37.440 temperature=2.143 | | Etotal =88.745 grad(E)=0.305 E(BOND)=34.019 E(ANGL)=24.410 | | E(DIHE)=6.230 E(IMPR)=10.780 E(VDW )=36.381 E(ELEC)=97.447 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=8.293 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7071.271 E(kin)=6162.438 temperature=352.796 | | Etotal =-13233.709 grad(E)=28.944 E(BOND)=2117.829 E(ANGL)=1679.051 | | E(DIHE)=2902.092 E(IMPR)=327.790 E(VDW )=646.119 E(ELEC)=-20992.984 | | E(HARM)=0.000 E(CDIH)=15.957 E(NCS )=0.000 E(NOE )=70.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.643 E(kin)=52.794 temperature=3.022 | | Etotal =182.677 grad(E)=0.356 E(BOND)=35.234 E(ANGL)=42.406 | | E(DIHE)=9.298 E(IMPR)=28.241 E(VDW )=89.907 E(ELEC)=196.183 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=6.932 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7375.353 E(kin)=6126.146 temperature=350.719 | | Etotal =-13501.498 grad(E)=28.622 E(BOND)=2106.304 E(ANGL)=1638.112 | | E(DIHE)=2874.723 E(IMPR)=308.786 E(VDW )=781.793 E(ELEC)=-21280.997 | | E(HARM)=0.000 E(CDIH)=7.212 E(NCS )=0.000 E(NOE )=62.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7339.945 E(kin)=6114.527 temperature=350.053 | | Etotal =-13454.472 grad(E)=28.653 E(BOND)=2095.538 E(ANGL)=1650.494 | | E(DIHE)=2897.291 E(IMPR)=314.533 E(VDW )=780.244 E(ELEC)=-21277.165 | | E(HARM)=0.000 E(CDIH)=12.550 E(NCS )=0.000 E(NOE )=72.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.173 E(kin)=32.722 temperature=1.873 | | Etotal =38.756 grad(E)=0.251 E(BOND)=32.720 E(ANGL)=37.928 | | E(DIHE)=11.352 E(IMPR)=11.739 E(VDW )=36.440 E(ELEC)=66.237 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=12.652 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7160.829 E(kin)=6146.468 temperature=351.882 | | Etotal =-13307.297 grad(E)=28.847 E(BOND)=2110.399 E(ANGL)=1669.532 | | E(DIHE)=2900.492 E(IMPR)=323.371 E(VDW )=690.827 E(ELEC)=-21087.711 | | E(HARM)=0.000 E(CDIH)=14.821 E(NCS )=0.000 E(NOE )=70.972 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.694 E(kin)=52.203 temperature=2.989 | | Etotal =183.244 grad(E)=0.353 E(BOND)=35.985 E(ANGL)=43.123 | | E(DIHE)=10.282 E(IMPR)=24.834 E(VDW )=99.142 E(ELEC)=212.291 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=9.272 | | 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 709152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7340.967 E(kin)=6096.360 temperature=349.013 | | Etotal =-13437.327 grad(E)=28.788 E(BOND)=2110.415 E(ANGL)=1636.295 | | E(DIHE)=2891.440 E(IMPR)=323.719 E(VDW )=709.551 E(ELEC)=-21185.253 | | E(HARM)=0.000 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=66.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7381.847 E(kin)=6108.609 temperature=349.715 | | Etotal =-13490.456 grad(E)=28.597 E(BOND)=2087.088 E(ANGL)=1621.188 | | E(DIHE)=2879.615 E(IMPR)=314.181 E(VDW )=688.078 E(ELEC)=-21158.920 | | E(HARM)=0.000 E(CDIH)=10.846 E(NCS )=0.000 E(NOE )=67.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.748 E(kin)=34.104 temperature=1.952 | | Etotal =39.630 grad(E)=0.128 E(BOND)=24.166 E(ANGL)=29.345 | | E(DIHE)=9.515 E(IMPR)=15.768 E(VDW )=39.210 E(ELEC)=44.862 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=4.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7216.083 E(kin)=6137.003 temperature=351.340 | | Etotal =-13353.086 grad(E)=28.784 E(BOND)=2104.571 E(ANGL)=1657.446 | | E(DIHE)=2895.273 E(IMPR)=321.074 E(VDW )=690.140 E(ELEC)=-21105.513 | | E(HARM)=0.000 E(CDIH)=13.827 E(NCS )=0.000 E(NOE )=70.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.798 E(kin)=51.023 temperature=2.921 | | Etotal =178.512 grad(E)=0.331 E(BOND)=34.915 E(ANGL)=45.257 | | E(DIHE)=13.551 E(IMPR)=23.249 E(VDW )=88.077 E(ELEC)=187.762 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=8.514 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : 0.02708 -0.01563 -0.00232 ang. mom. [amu A/ps] :-177507.49986 6919.98022 826.44758 kin. ener. [Kcal/mol] : 0.34409 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-7655.807 E(kin)=5640.653 temperature=322.924 | | Etotal =-13296.460 grad(E)=28.822 E(BOND)=2075.351 E(ANGL)=1682.738 | | E(DIHE)=2891.440 E(IMPR)=453.206 E(VDW )=709.551 E(ELEC)=-21185.253 | | E(HARM)=0.000 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=66.733 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 710895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8137.924 E(kin)=5756.502 temperature=329.557 | | Etotal =-13894.426 grad(E)=27.492 E(BOND)=2024.333 E(ANGL)=1526.179 | | E(DIHE)=2878.464 E(IMPR)=283.826 E(VDW )=702.277 E(ELEC)=-21388.569 | | E(HARM)=0.000 E(CDIH)=11.261 E(NCS )=0.000 E(NOE )=67.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7951.010 E(kin)=5737.124 temperature=328.447 | | Etotal =-13688.134 grad(E)=28.183 E(BOND)=2043.207 E(ANGL)=1566.296 | | E(DIHE)=2885.648 E(IMPR)=327.027 E(VDW )=679.495 E(ELEC)=-21273.849 | | E(HARM)=0.000 E(CDIH)=12.329 E(NCS )=0.000 E(NOE )=71.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.051 E(kin)=50.329 temperature=2.881 | | Etotal =131.473 grad(E)=0.308 E(BOND)=31.421 E(ANGL)=37.642 | | E(DIHE)=3.956 E(IMPR)=37.940 E(VDW )=13.844 E(ELEC)=58.012 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=4.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8235.214 E(kin)=5728.580 temperature=327.958 | | Etotal =-13963.794 grad(E)=27.349 E(BOND)=1963.782 E(ANGL)=1535.542 | | E(DIHE)=2878.696 E(IMPR)=299.930 E(VDW )=795.827 E(ELEC)=-21534.915 | | E(HARM)=0.000 E(CDIH)=18.719 E(NCS )=0.000 E(NOE )=78.624 | | 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)=-8185.386 E(kin)=5688.106 temperature=325.641 | | Etotal =-13873.493 grad(E)=27.912 E(BOND)=2019.083 E(ANGL)=1550.465 | | E(DIHE)=2889.604 E(IMPR)=302.039 E(VDW )=756.215 E(ELEC)=-21472.247 | | E(HARM)=0.000 E(CDIH)=12.851 E(NCS )=0.000 E(NOE )=68.499 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.568 E(kin)=28.539 temperature=1.634 | | Etotal =39.639 grad(E)=0.238 E(BOND)=31.795 E(ANGL)=31.687 | | E(DIHE)=7.623 E(IMPR)=13.031 E(VDW )=16.822 E(ELEC)=43.465 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=8.978 | | 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)=-8068.198 E(kin)=5712.615 temperature=327.044 | | Etotal =-13780.813 grad(E)=28.048 E(BOND)=2031.145 E(ANGL)=1558.380 | | E(DIHE)=2887.626 E(IMPR)=314.533 E(VDW )=717.855 E(ELEC)=-21373.048 | | E(HARM)=0.000 E(CDIH)=12.590 E(NCS )=0.000 E(NOE )=70.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.197 E(kin)=47.691 temperature=2.730 | | Etotal =134.230 grad(E)=0.307 E(BOND)=33.832 E(ANGL)=35.681 | | E(DIHE)=6.387 E(IMPR)=30.996 E(VDW )=41.338 E(ELEC)=111.659 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=7.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8379.567 E(kin)=5721.354 temperature=327.545 | | Etotal =-14100.921 grad(E)=27.245 E(BOND)=1978.511 E(ANGL)=1505.776 | | E(DIHE)=2881.969 E(IMPR)=291.396 E(VDW )=812.407 E(ELEC)=-21652.647 | | E(HARM)=0.000 E(CDIH)=11.679 E(NCS )=0.000 E(NOE )=69.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8311.250 E(kin)=5694.094 temperature=325.984 | | Etotal =-14005.345 grad(E)=27.792 E(BOND)=2014.725 E(ANGL)=1526.015 | | E(DIHE)=2876.940 E(IMPR)=302.216 E(VDW )=801.264 E(ELEC)=-21609.633 | | E(HARM)=0.000 E(CDIH)=15.283 E(NCS )=0.000 E(NOE )=67.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.582 E(kin)=31.230 temperature=1.788 | | Etotal =60.262 grad(E)=0.236 E(BOND)=27.932 E(ANGL)=24.458 | | E(DIHE)=4.624 E(IMPR)=9.334 E(VDW )=20.754 E(ELEC)=31.184 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=6.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8149.216 E(kin)=5706.441 temperature=326.691 | | Etotal =-13855.657 grad(E)=27.962 E(BOND)=2025.672 E(ANGL)=1547.592 | | E(DIHE)=2884.064 E(IMPR)=310.427 E(VDW )=745.658 E(ELEC)=-21451.910 | | E(HARM)=0.000 E(CDIH)=13.488 E(NCS )=0.000 E(NOE )=69.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.115 E(kin)=43.791 temperature=2.507 | | Etotal =156.286 grad(E)=0.310 E(BOND)=32.909 E(ANGL)=35.790 | | E(DIHE)=7.726 E(IMPR)=26.519 E(VDW )=53.186 E(ELEC)=145.170 | | E(HARM)=0.000 E(CDIH)=4.511 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 | ------------------------------------------------------------------------------- NBONDS: found 716034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8436.478 E(kin)=5657.921 temperature=323.913 | | Etotal =-14094.399 grad(E)=27.634 E(BOND)=1973.117 E(ANGL)=1519.075 | | E(DIHE)=2880.116 E(IMPR)=300.517 E(VDW )=839.997 E(ELEC)=-21682.969 | | E(HARM)=0.000 E(CDIH)=10.954 E(NCS )=0.000 E(NOE )=64.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8414.860 E(kin)=5683.926 temperature=325.402 | | Etotal =-14098.786 grad(E)=27.676 E(BOND)=2000.028 E(ANGL)=1520.480 | | E(DIHE)=2873.105 E(IMPR)=300.600 E(VDW )=809.998 E(ELEC)=-21683.610 | | E(HARM)=0.000 E(CDIH)=11.965 E(NCS )=0.000 E(NOE )=68.645 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.987 E(kin)=30.704 temperature=1.758 | | Etotal =33.107 grad(E)=0.223 E(BOND)=29.744 E(ANGL)=25.974 | | E(DIHE)=5.155 E(IMPR)=10.727 E(VDW )=17.399 E(ELEC)=26.105 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=6.328 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8215.627 E(kin)=5700.813 temperature=326.369 | | Etotal =-13916.439 grad(E)=27.891 E(BOND)=2019.261 E(ANGL)=1540.814 | | E(DIHE)=2881.324 E(IMPR)=307.970 E(VDW )=761.743 E(ELEC)=-21509.835 | | E(HARM)=0.000 E(CDIH)=13.107 E(NCS )=0.000 E(NOE )=69.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=191.294 E(kin)=42.059 temperature=2.408 | | Etotal =172.269 grad(E)=0.316 E(BOND)=34.011 E(ANGL)=35.597 | | E(DIHE)=8.598 E(IMPR)=23.965 E(VDW )=54.530 E(ELEC)=161.375 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=6.970 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : 0.01244 -0.02234 -0.01730 ang. mom. [amu A/ps] : -50711.79974 218383.28447 89936.51016 kin. ener. [Kcal/mol] : 0.33371 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-8685.704 E(kin)=5279.054 temperature=302.223 | | Etotal =-13964.758 grad(E)=27.781 E(BOND)=1940.608 E(ANGL)=1563.325 | | E(DIHE)=2880.116 E(IMPR)=418.417 E(VDW )=839.997 E(ELEC)=-21682.969 | | E(HARM)=0.000 E(CDIH)=10.954 E(NCS )=0.000 E(NOE )=64.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9289.896 E(kin)=5272.804 temperature=301.865 | | Etotal =-14562.700 grad(E)=26.555 E(BOND)=1891.144 E(ANGL)=1408.367 | | E(DIHE)=2887.753 E(IMPR)=277.354 E(VDW )=889.653 E(ELEC)=-22006.202 | | E(HARM)=0.000 E(CDIH)=16.961 E(NCS )=0.000 E(NOE )=72.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9066.115 E(kin)=5313.902 temperature=304.218 | | Etotal =-14380.017 grad(E)=26.926 E(BOND)=1920.338 E(ANGL)=1466.683 | | E(DIHE)=2883.835 E(IMPR)=308.721 E(VDW )=838.848 E(ELEC)=-21882.401 | | E(HARM)=0.000 E(CDIH)=12.696 E(NCS )=0.000 E(NOE )=71.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=180.117 E(kin)=42.189 temperature=2.415 | | Etotal =148.059 grad(E)=0.275 E(BOND)=31.620 E(ANGL)=38.133 | | E(DIHE)=7.361 E(IMPR)=25.776 E(VDW )=41.486 E(ELEC)=113.722 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=4.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9383.536 E(kin)=5269.894 temperature=301.699 | | Etotal =-14653.430 grad(E)=26.397 E(BOND)=1903.193 E(ANGL)=1409.638 | | E(DIHE)=2863.523 E(IMPR)=288.669 E(VDW )=909.536 E(ELEC)=-22122.146 | | E(HARM)=0.000 E(CDIH)=11.531 E(NCS )=0.000 E(NOE )=82.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9350.134 E(kin)=5250.978 temperature=300.616 | | Etotal =-14601.112 grad(E)=26.559 E(BOND)=1895.602 E(ANGL)=1435.450 | | E(DIHE)=2874.649 E(IMPR)=288.379 E(VDW )=846.718 E(ELEC)=-22023.234 | | E(HARM)=0.000 E(CDIH)=12.370 E(NCS )=0.000 E(NOE )=68.954 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.891 E(kin)=24.598 temperature=1.408 | | Etotal =35.203 grad(E)=0.198 E(BOND)=24.549 E(ANGL)=22.511 | | E(DIHE)=5.152 E(IMPR)=7.602 E(VDW )=30.366 E(ELEC)=26.695 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=7.736 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9208.125 E(kin)=5282.440 temperature=302.417 | | Etotal =-14490.565 grad(E)=26.743 E(BOND)=1907.970 E(ANGL)=1451.067 | | E(DIHE)=2879.242 E(IMPR)=298.550 E(VDW )=842.783 E(ELEC)=-21952.817 | | E(HARM)=0.000 E(CDIH)=12.533 E(NCS )=0.000 E(NOE )=70.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.923 E(kin)=46.715 temperature=2.674 | | Etotal =154.276 grad(E)=0.302 E(BOND)=30.891 E(ANGL)=34.990 | | E(DIHE)=7.840 E(IMPR)=21.553 E(VDW )=36.566 E(ELEC)=108.541 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=6.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9448.250 E(kin)=5297.940 temperature=303.304 | | Etotal =-14746.189 grad(E)=26.435 E(BOND)=1935.402 E(ANGL)=1382.240 | | E(DIHE)=2871.033 E(IMPR)=302.532 E(VDW )=959.476 E(ELEC)=-22268.942 | | E(HARM)=0.000 E(CDIH)=10.934 E(NCS )=0.000 E(NOE )=61.134 | | 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)=-9439.353 E(kin)=5249.746 temperature=300.545 | | Etotal =-14689.099 grad(E)=26.412 E(BOND)=1880.106 E(ANGL)=1400.177 | | E(DIHE)=2874.200 E(IMPR)=289.083 E(VDW )=918.732 E(ELEC)=-22135.804 | | E(HARM)=0.000 E(CDIH)=11.092 E(NCS )=0.000 E(NOE )=73.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.725 E(kin)=36.090 temperature=2.066 | | Etotal =37.669 grad(E)=0.188 E(BOND)=27.682 E(ANGL)=17.860 | | E(DIHE)=9.194 E(IMPR)=10.161 E(VDW )=20.652 E(ELEC)=48.670 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=6.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9285.201 E(kin)=5271.542 temperature=301.793 | | Etotal =-14556.743 grad(E)=26.632 E(BOND)=1898.682 E(ANGL)=1434.104 | | E(DIHE)=2877.561 E(IMPR)=295.394 E(VDW )=868.099 E(ELEC)=-22013.813 | | E(HARM)=0.000 E(CDIH)=12.052 E(NCS )=0.000 E(NOE )=71.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.509 E(kin)=46.115 temperature=2.640 | | Etotal =158.428 grad(E)=0.311 E(BOND)=32.621 E(ANGL)=38.704 | | E(DIHE)=8.649 E(IMPR)=19.079 E(VDW )=48.119 E(ELEC)=126.825 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=6.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9519.244 E(kin)=5241.309 temperature=300.062 | | Etotal =-14760.553 grad(E)=26.192 E(BOND)=1881.772 E(ANGL)=1380.641 | | E(DIHE)=2889.020 E(IMPR)=284.202 E(VDW )=887.608 E(ELEC)=-22164.884 | | E(HARM)=0.000 E(CDIH)=10.274 E(NCS )=0.000 E(NOE )=70.814 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9548.244 E(kin)=5247.019 temperature=300.389 | | Etotal =-14795.262 grad(E)=26.266 E(BOND)=1868.487 E(ANGL)=1407.555 | | E(DIHE)=2874.581 E(IMPR)=291.566 E(VDW )=909.348 E(ELEC)=-22223.072 | | E(HARM)=0.000 E(CDIH)=10.985 E(NCS )=0.000 E(NOE )=65.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.308 E(kin)=34.641 temperature=1.983 | | Etotal =35.798 grad(E)=0.148 E(BOND)=26.717 E(ANGL)=21.152 | | E(DIHE)=7.836 E(IMPR)=12.869 E(VDW )=27.569 E(ELEC)=31.444 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=5.778 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9350.961 E(kin)=5265.411 temperature=301.442 | | Etotal =-14616.373 grad(E)=26.541 E(BOND)=1891.133 E(ANGL)=1427.466 | | E(DIHE)=2876.816 E(IMPR)=294.437 E(VDW )=878.411 E(ELEC)=-22066.128 | | E(HARM)=0.000 E(CDIH)=11.785 E(NCS )=0.000 E(NOE )=69.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.927 E(kin)=44.807 temperature=2.565 | | Etotal =172.662 grad(E)=0.321 E(BOND)=33.874 E(ANGL)=36.980 | | E(DIHE)=8.551 E(IMPR)=17.809 E(VDW )=47.387 E(ELEC)=143.252 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=6.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : 0.00469 0.02576 0.00607 ang. mom. [amu A/ps] : 99158.83673 20394.97449 95071.23267 kin. ener. [Kcal/mol] : 0.25297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-9916.697 E(kin)=4736.268 temperature=271.149 | | Etotal =-14652.965 grad(E)=26.383 E(BOND)=1853.048 E(ANGL)=1422.994 | | E(DIHE)=2889.020 E(IMPR)=378.161 E(VDW )=887.608 E(ELEC)=-22164.884 | | E(HARM)=0.000 E(CDIH)=10.274 E(NCS )=0.000 E(NOE )=70.814 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 721697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10362.532 E(kin)=4837.838 temperature=276.964 | | Etotal =-15200.370 grad(E)=25.465 E(BOND)=1806.065 E(ANGL)=1264.218 | | E(DIHE)=2886.490 E(IMPR)=272.578 E(VDW )=976.330 E(ELEC)=-22483.652 | | E(HARM)=0.000 E(CDIH)=9.865 E(NCS )=0.000 E(NOE )=67.736 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10160.373 E(kin)=4860.141 temperature=278.241 | | Etotal =-15020.514 grad(E)=25.840 E(BOND)=1805.882 E(ANGL)=1340.405 | | E(DIHE)=2889.412 E(IMPR)=283.769 E(VDW )=934.983 E(ELEC)=-22350.081 | | E(HARM)=0.000 E(CDIH)=9.797 E(NCS )=0.000 E(NOE )=65.319 | | 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)=145.574 E(kin)=40.422 temperature=2.314 | | Etotal =137.811 grad(E)=0.233 E(BOND)=26.379 E(ANGL)=32.204 | | E(DIHE)=4.263 E(IMPR)=24.623 E(VDW )=31.806 E(ELEC)=98.871 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=4.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10420.577 E(kin)=4796.826 temperature=274.616 | | Etotal =-15217.403 grad(E)=25.544 E(BOND)=1805.126 E(ANGL)=1306.860 | | E(DIHE)=2890.266 E(IMPR)=273.378 E(VDW )=960.590 E(ELEC)=-22535.838 | | E(HARM)=0.000 E(CDIH)=11.006 E(NCS )=0.000 E(NOE )=71.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10387.280 E(kin)=4809.984 temperature=275.369 | | Etotal =-15197.264 grad(E)=25.522 E(BOND)=1781.970 E(ANGL)=1320.355 | | E(DIHE)=2887.360 E(IMPR)=278.452 E(VDW )=939.872 E(ELEC)=-22483.575 | | E(HARM)=0.000 E(CDIH)=11.866 E(NCS )=0.000 E(NOE )=66.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.033 E(kin)=23.422 temperature=1.341 | | Etotal =26.769 grad(E)=0.119 E(BOND)=22.131 E(ANGL)=15.457 | | E(DIHE)=5.242 E(IMPR)=11.300 E(VDW )=27.469 E(ELEC)=53.128 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=5.955 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10273.827 E(kin)=4835.062 temperature=276.805 | | Etotal =-15108.889 grad(E)=25.681 E(BOND)=1793.926 E(ANGL)=1330.380 | | E(DIHE)=2888.386 E(IMPR)=281.111 E(VDW )=937.427 E(ELEC)=-22416.828 | | E(HARM)=0.000 E(CDIH)=10.831 E(NCS )=0.000 E(NOE )=65.877 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.469 E(kin)=41.475 temperature=2.374 | | Etotal =132.908 grad(E)=0.244 E(BOND)=27.125 E(ANGL)=27.175 | | E(DIHE)=4.886 E(IMPR)=19.341 E(VDW )=29.817 E(ELEC)=103.702 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=5.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10500.576 E(kin)=4779.410 temperature=273.619 | | Etotal =-15279.986 grad(E)=25.427 E(BOND)=1768.045 E(ANGL)=1323.949 | | E(DIHE)=2897.361 E(IMPR)=262.726 E(VDW )=931.862 E(ELEC)=-22543.215 | | E(HARM)=0.000 E(CDIH)=13.428 E(NCS )=0.000 E(NOE )=65.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10450.878 E(kin)=4813.084 temperature=275.547 | | Etotal =-15263.961 grad(E)=25.417 E(BOND)=1768.917 E(ANGL)=1320.546 | | E(DIHE)=2884.365 E(IMPR)=272.409 E(VDW )=919.276 E(ELEC)=-22506.610 | | E(HARM)=0.000 E(CDIH)=10.984 E(NCS )=0.000 E(NOE )=66.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.292 E(kin)=29.363 temperature=1.681 | | Etotal =48.913 grad(E)=0.168 E(BOND)=24.638 E(ANGL)=18.661 | | E(DIHE)=5.677 E(IMPR)=12.324 E(VDW )=24.250 E(ELEC)=32.665 | | E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=6.058 | | 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)=-10332.844 E(kin)=4827.736 temperature=276.385 | | Etotal =-15160.580 grad(E)=25.593 E(BOND)=1785.590 E(ANGL)=1327.102 | | E(DIHE)=2887.045 E(IMPR)=278.210 E(VDW )=931.377 E(ELEC)=-22446.755 | | E(HARM)=0.000 E(CDIH)=10.882 E(NCS )=0.000 E(NOE )=65.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.257 E(kin)=39.263 temperature=2.248 | | Etotal =133.857 grad(E)=0.254 E(BOND)=28.842 E(ANGL)=25.098 | | E(DIHE)=5.500 E(IMPR)=17.800 E(VDW )=29.359 E(ELEC)=96.522 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=5.632 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 724491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10460.814 E(kin)=4762.420 temperature=272.646 | | Etotal =-15223.234 grad(E)=25.435 E(BOND)=1795.063 E(ANGL)=1338.185 | | E(DIHE)=2892.280 E(IMPR)=291.280 E(VDW )=978.218 E(ELEC)=-22595.644 | | E(HARM)=0.000 E(CDIH)=10.275 E(NCS )=0.000 E(NOE )=67.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10453.407 E(kin)=4797.654 temperature=274.663 | | Etotal =-15251.061 grad(E)=25.437 E(BOND)=1776.289 E(ANGL)=1319.264 | | E(DIHE)=2894.822 E(IMPR)=277.116 E(VDW )=975.913 E(ELEC)=-22567.499 | | E(HARM)=0.000 E(CDIH)=10.452 E(NCS )=0.000 E(NOE )=62.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.068 E(kin)=27.318 temperature=1.564 | | Etotal =25.489 grad(E)=0.138 E(BOND)=24.162 E(ANGL)=15.320 | | E(DIHE)=6.442 E(IMPR)=8.102 E(VDW )=15.376 E(ELEC)=29.006 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=3.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10362.984 E(kin)=4820.216 temperature=275.955 | | Etotal =-15183.200 grad(E)=25.554 E(BOND)=1783.265 E(ANGL)=1325.142 | | E(DIHE)=2888.990 E(IMPR)=277.937 E(VDW )=942.511 E(ELEC)=-22476.941 | | E(HARM)=0.000 E(CDIH)=10.775 E(NCS )=0.000 E(NOE )=65.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.105 E(kin)=38.890 temperature=2.226 | | Etotal =123.027 grad(E)=0.240 E(BOND)=28.037 E(ANGL)=23.294 | | E(DIHE)=6.663 E(IMPR)=15.945 E(VDW )=32.825 E(ELEC)=99.655 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=5.472 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : 0.01228 0.00798 0.01084 ang. mom. [amu A/ps] : -38663.62088-375698.03926-109916.99581 kin. ener. [Kcal/mol] : 0.11625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-10794.491 E(kin)=4320.831 temperature=247.365 | | Etotal =-15115.322 grad(E)=25.772 E(BOND)=1768.095 E(ANGL)=1379.836 | | E(DIHE)=2892.280 E(IMPR)=384.509 E(VDW )=978.218 E(ELEC)=-22595.644 | | E(HARM)=0.000 E(CDIH)=10.275 E(NCS )=0.000 E(NOE )=67.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11348.650 E(kin)=4355.784 temperature=249.366 | | Etotal =-15704.435 grad(E)=24.938 E(BOND)=1723.513 E(ANGL)=1224.103 | | E(DIHE)=2872.071 E(IMPR)=258.319 E(VDW )=953.625 E(ELEC)=-22812.809 | | E(HARM)=0.000 E(CDIH)=12.817 E(NCS )=0.000 E(NOE )=63.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11125.080 E(kin)=4435.575 temperature=253.934 | | Etotal =-15560.655 grad(E)=24.831 E(BOND)=1699.456 E(ANGL)=1266.454 | | E(DIHE)=2877.776 E(IMPR)=277.076 E(VDW )=897.820 E(ELEC)=-22655.561 | | E(HARM)=0.000 E(CDIH)=10.088 E(NCS )=0.000 E(NOE )=66.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.943 E(kin)=45.595 temperature=2.610 | | Etotal =156.553 grad(E)=0.380 E(BOND)=32.167 E(ANGL)=41.495 | | E(DIHE)=8.653 E(IMPR)=22.752 E(VDW )=44.703 E(ELEC)=88.248 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=3.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11515.825 E(kin)=4366.701 temperature=249.991 | | Etotal =-15882.526 grad(E)=24.453 E(BOND)=1701.412 E(ANGL)=1218.353 | | E(DIHE)=2879.751 E(IMPR)=249.228 E(VDW )=1007.966 E(ELEC)=-23024.659 | | E(HARM)=0.000 E(CDIH)=13.379 E(NCS )=0.000 E(NOE )=72.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11425.674 E(kin)=4387.222 temperature=251.166 | | Etotal =-15812.895 grad(E)=24.447 E(BOND)=1678.104 E(ANGL)=1223.471 | | E(DIHE)=2877.542 E(IMPR)=260.658 E(VDW )=973.071 E(ELEC)=-22907.598 | | E(HARM)=0.000 E(CDIH)=10.938 E(NCS )=0.000 E(NOE )=70.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.134 E(kin)=23.851 temperature=1.365 | | Etotal =56.505 grad(E)=0.211 E(BOND)=23.712 E(ANGL)=23.219 | | E(DIHE)=8.035 E(IMPR)=10.135 E(VDW )=37.213 E(ELEC)=90.418 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=5.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11275.377 E(kin)=4411.398 temperature=252.550 | | Etotal =-15686.775 grad(E)=24.639 E(BOND)=1688.780 E(ANGL)=1244.963 | | E(DIHE)=2877.659 E(IMPR)=268.867 E(VDW )=935.445 E(ELEC)=-22781.579 | | E(HARM)=0.000 E(CDIH)=10.513 E(NCS )=0.000 E(NOE )=68.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.499 E(kin)=43.685 temperature=2.501 | | Etotal =172.503 grad(E)=0.362 E(BOND)=30.207 E(ANGL)=39.904 | | E(DIHE)=8.350 E(IMPR)=19.431 E(VDW )=55.743 E(ELEC)=154.474 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=4.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11570.774 E(kin)=4413.868 temperature=252.692 | | Etotal =-15984.643 grad(E)=23.886 E(BOND)=1640.498 E(ANGL)=1178.889 | | E(DIHE)=2885.971 E(IMPR)=238.451 E(VDW )=990.035 E(ELEC)=-22991.287 | | E(HARM)=0.000 E(CDIH)=13.406 E(NCS )=0.000 E(NOE )=59.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11533.492 E(kin)=4373.740 temperature=250.394 | | Etotal =-15907.232 grad(E)=24.340 E(BOND)=1666.683 E(ANGL)=1202.549 | | E(DIHE)=2878.090 E(IMPR)=255.558 E(VDW )=964.374 E(ELEC)=-22952.026 | | E(HARM)=0.000 E(CDIH)=11.254 E(NCS )=0.000 E(NOE )=66.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.133 E(kin)=27.464 temperature=1.572 | | Etotal =37.516 grad(E)=0.256 E(BOND)=24.223 E(ANGL)=21.913 | | E(DIHE)=5.054 E(IMPR)=9.830 E(VDW )=17.428 E(ELEC)=20.124 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=5.812 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11361.415 E(kin)=4398.845 temperature=251.832 | | Etotal =-15760.261 grad(E)=24.540 E(BOND)=1681.414 E(ANGL)=1230.825 | | E(DIHE)=2877.802 E(IMPR)=264.431 E(VDW )=945.088 E(ELEC)=-22838.395 | | E(HARM)=0.000 E(CDIH)=10.760 E(NCS )=0.000 E(NOE )=67.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=203.068 E(kin)=42.882 temperature=2.455 | | Etotal =176.373 grad(E)=0.360 E(BOND)=30.206 E(ANGL)=40.266 | | E(DIHE)=7.419 E(IMPR)=17.980 E(VDW )=48.567 E(ELEC)=149.997 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=5.328 | | 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 729086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11603.470 E(kin)=4394.939 temperature=251.608 | | Etotal =-15998.409 grad(E)=24.013 E(BOND)=1670.383 E(ANGL)=1191.859 | | E(DIHE)=2889.355 E(IMPR)=257.063 E(VDW )=1086.274 E(ELEC)=-23182.444 | | E(HARM)=0.000 E(CDIH)=12.641 E(NCS )=0.000 E(NOE )=76.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11576.820 E(kin)=4370.670 temperature=250.219 | | Etotal =-15947.490 grad(E)=24.306 E(BOND)=1672.091 E(ANGL)=1199.483 | | E(DIHE)=2883.616 E(IMPR)=247.828 E(VDW )=1074.210 E(ELEC)=-23102.597 | | E(HARM)=0.000 E(CDIH)=10.588 E(NCS )=0.000 E(NOE )=67.292 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.018 E(kin)=24.445 temperature=1.399 | | Etotal =28.929 grad(E)=0.198 E(BOND)=27.001 E(ANGL)=22.381 | | E(DIHE)=5.717 E(IMPR)=9.499 E(VDW )=26.165 E(ELEC)=55.534 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=6.162 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11415.266 E(kin)=4391.802 temperature=251.428 | | Etotal =-15807.068 grad(E)=24.481 E(BOND)=1679.083 E(ANGL)=1222.989 | | E(DIHE)=2879.256 E(IMPR)=260.280 E(VDW )=977.369 E(ELEC)=-22904.445 | | E(HARM)=0.000 E(CDIH)=10.717 E(NCS )=0.000 E(NOE )=67.683 | | 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 200 steps ----------------------- | E(kin)+E(total)=199.189 E(kin)=40.956 temperature=2.345 | | Etotal =173.530 grad(E)=0.342 E(BOND)=29.713 E(ANGL)=39.057 | | E(DIHE)=7.469 E(IMPR)=17.796 E(VDW )=71.178 E(ELEC)=175.309 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=5.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : 0.01961 -0.00533 0.00768 ang. mom. [amu A/ps] :-207894.28805-148863.92708 -35854.75343 kin. ener. [Kcal/mol] : 0.16527 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-11893.213 E(kin)=4007.401 temperature=229.422 | | Etotal =-15900.614 grad(E)=24.564 E(BOND)=1644.847 E(ANGL)=1230.101 | | E(DIHE)=2889.355 E(IMPR)=342.151 E(VDW )=1086.274 E(ELEC)=-23182.444 | | E(HARM)=0.000 E(CDIH)=12.641 E(NCS )=0.000 E(NOE )=76.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12439.160 E(kin)=3932.861 temperature=225.154 | | Etotal =-16372.022 grad(E)=23.477 E(BOND)=1604.188 E(ANGL)=1097.305 | | E(DIHE)=2886.196 E(IMPR)=242.526 E(VDW )=1092.197 E(ELEC)=-23366.651 | | E(HARM)=0.000 E(CDIH)=13.797 E(NCS )=0.000 E(NOE )=58.421 | | 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)=-12268.382 E(kin)=3995.068 temperature=228.716 | | Etotal =-16263.450 grad(E)=23.871 E(BOND)=1600.167 E(ANGL)=1131.520 | | E(DIHE)=2888.930 E(IMPR)=260.191 E(VDW )=1087.099 E(ELEC)=-23306.725 | | E(HARM)=0.000 E(CDIH)=13.080 E(NCS )=0.000 E(NOE )=62.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.255 E(kin)=49.394 temperature=2.828 | | Etotal =119.497 grad(E)=0.268 E(BOND)=25.933 E(ANGL)=39.879 | | E(DIHE)=6.827 E(IMPR)=14.262 E(VDW )=13.107 E(ELEC)=48.963 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=3.973 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 732188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12600.114 E(kin)=3920.485 temperature=224.446 | | Etotal =-16520.599 grad(E)=23.437 E(BOND)=1605.548 E(ANGL)=1101.482 | | E(DIHE)=2874.688 E(IMPR)=243.907 E(VDW )=1095.425 E(ELEC)=-23513.484 | | E(HARM)=0.000 E(CDIH)=12.478 E(NCS )=0.000 E(NOE )=59.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12491.399 E(kin)=3950.166 temperature=226.145 | | Etotal =-16441.566 grad(E)=23.508 E(BOND)=1572.839 E(ANGL)=1109.022 | | E(DIHE)=2882.872 E(IMPR)=243.836 E(VDW )=1141.350 E(ELEC)=-23470.244 | | E(HARM)=0.000 E(CDIH)=9.489 E(NCS )=0.000 E(NOE )=69.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.536 E(kin)=24.297 temperature=1.391 | | Etotal =71.143 grad(E)=0.155 E(BOND)=21.149 E(ANGL)=17.503 | | E(DIHE)=6.505 E(IMPR)=10.795 E(VDW )=30.151 E(ELEC)=77.283 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=5.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12379.891 E(kin)=3972.617 temperature=227.430 | | Etotal =-16352.508 grad(E)=23.690 E(BOND)=1586.503 E(ANGL)=1120.271 | | E(DIHE)=2885.901 E(IMPR)=252.013 E(VDW )=1114.225 E(ELEC)=-23388.485 | | E(HARM)=0.000 E(CDIH)=11.285 E(NCS )=0.000 E(NOE )=65.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.620 E(kin)=44.934 temperature=2.572 | | Etotal =132.671 grad(E)=0.284 E(BOND)=27.324 E(ANGL)=32.785 | | E(DIHE)=7.324 E(IMPR)=15.061 E(VDW )=35.724 E(ELEC)=104.257 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=5.955 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 732751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12584.347 E(kin)=3949.472 temperature=226.105 | | Etotal =-16533.820 grad(E)=23.256 E(BOND)=1561.134 E(ANGL)=1096.376 | | E(DIHE)=2869.753 E(IMPR)=235.690 E(VDW )=1168.328 E(ELEC)=-23549.037 | | E(HARM)=0.000 E(CDIH)=8.696 E(NCS )=0.000 E(NOE )=75.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12597.315 E(kin)=3929.005 temperature=224.933 | | Etotal =-16526.320 grad(E)=23.300 E(BOND)=1560.845 E(ANGL)=1103.241 | | E(DIHE)=2880.945 E(IMPR)=237.312 E(VDW )=1140.068 E(ELEC)=-23525.748 | | E(HARM)=0.000 E(CDIH)=10.523 E(NCS )=0.000 E(NOE )=66.493 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.266 E(kin)=24.572 temperature=1.407 | | Etotal =28.043 grad(E)=0.205 E(BOND)=17.431 E(ANGL)=20.700 | | E(DIHE)=3.772 E(IMPR)=7.585 E(VDW )=46.286 E(ELEC)=33.643 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=6.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12452.366 E(kin)=3958.080 temperature=226.598 | | Etotal =-16410.445 grad(E)=23.560 E(BOND)=1577.950 E(ANGL)=1114.595 | | E(DIHE)=2884.249 E(IMPR)=247.113 E(VDW )=1122.839 E(ELEC)=-23434.239 | | E(HARM)=0.000 E(CDIH)=11.031 E(NCS )=0.000 E(NOE )=66.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.910 E(kin)=44.385 temperature=2.541 | | Etotal =136.785 grad(E)=0.319 E(BOND)=27.300 E(ANGL)=30.395 | | E(DIHE)=6.779 E(IMPR)=14.779 E(VDW )=41.393 E(ELEC)=108.677 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=5.997 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12645.085 E(kin)=3932.371 temperature=225.126 | | Etotal =-16577.456 grad(E)=22.979 E(BOND)=1554.919 E(ANGL)=1122.829 | | E(DIHE)=2861.620 E(IMPR)=241.778 E(VDW )=1121.491 E(ELEC)=-23557.142 | | E(HARM)=0.000 E(CDIH)=10.888 E(NCS )=0.000 E(NOE )=66.161 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12631.868 E(kin)=3936.647 temperature=225.371 | | Etotal =-16568.515 grad(E)=23.224 E(BOND)=1552.319 E(ANGL)=1118.963 | | E(DIHE)=2865.062 E(IMPR)=236.972 E(VDW )=1082.372 E(ELEC)=-23501.865 | | E(HARM)=0.000 E(CDIH)=10.370 E(NCS )=0.000 E(NOE )=67.291 | | 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)=22.603 E(kin)=19.507 temperature=1.117 | | Etotal =25.582 grad(E)=0.192 E(BOND)=20.107 E(ANGL)=14.353 | | E(DIHE)=3.648 E(IMPR)=9.873 E(VDW )=40.429 E(ELEC)=28.673 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=4.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12497.241 E(kin)=3952.721 temperature=226.291 | | Etotal =-16449.963 grad(E)=23.476 E(BOND)=1571.542 E(ANGL)=1115.687 | | E(DIHE)=2879.452 E(IMPR)=244.578 E(VDW )=1112.722 E(ELEC)=-23451.146 | | E(HARM)=0.000 E(CDIH)=10.866 E(NCS )=0.000 E(NOE )=66.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.797 E(kin)=40.728 temperature=2.332 | | Etotal =137.408 grad(E)=0.326 E(BOND)=27.986 E(ANGL)=27.349 | | E(DIHE)=10.336 E(IMPR)=14.404 E(VDW )=44.729 E(ELEC)=99.604 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=5.623 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : 0.00650 -0.01607 -0.01732 ang. mom. [amu A/ps] : 66556.41450 299407.29130 -80897.25017 kin. ener. [Kcal/mol] : 0.21027 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-13058.695 E(kin)=3482.692 temperature=199.382 | | Etotal =-16541.387 grad(E)=23.111 E(BOND)=1531.962 E(ANGL)=1161.756 | | E(DIHE)=2861.620 E(IMPR)=261.877 E(VDW )=1121.491 E(ELEC)=-23557.142 | | E(HARM)=0.000 E(CDIH)=10.888 E(NCS )=0.000 E(NOE )=66.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13466.676 E(kin)=3508.115 temperature=200.838 | | Etotal =-16974.791 grad(E)=22.382 E(BOND)=1480.050 E(ANGL)=1040.825 | | E(DIHE)=2863.764 E(IMPR)=216.403 E(VDW )=1155.051 E(ELEC)=-23801.924 | | E(HARM)=0.000 E(CDIH)=10.579 E(NCS )=0.000 E(NOE )=60.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13297.421 E(kin)=3543.541 temperature=202.866 | | Etotal =-16840.963 grad(E)=22.699 E(BOND)=1509.491 E(ANGL)=1046.248 | | E(DIHE)=2868.385 E(IMPR)=229.303 E(VDW )=1071.082 E(ELEC)=-23638.779 | | E(HARM)=0.000 E(CDIH)=10.579 E(NCS )=0.000 E(NOE )=62.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.720 E(kin)=33.649 temperature=1.926 | | Etotal =124.453 grad(E)=0.269 E(BOND)=27.567 E(ANGL)=33.181 | | E(DIHE)=4.920 E(IMPR)=14.091 E(VDW )=41.681 E(ELEC)=93.211 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=2.639 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 739780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13653.472 E(kin)=3453.493 temperature=197.711 | | Etotal =-17106.965 grad(E)=22.486 E(BOND)=1516.998 E(ANGL)=1027.299 | | E(DIHE)=2865.467 E(IMPR)=215.687 E(VDW )=1227.749 E(ELEC)=-24031.944 | | E(HARM)=0.000 E(CDIH)=11.727 E(NCS )=0.000 E(NOE )=60.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13570.945 E(kin)=3515.919 temperature=201.285 | | Etotal =-17086.864 grad(E)=22.302 E(BOND)=1489.725 E(ANGL)=996.891 | | E(DIHE)=2866.022 E(IMPR)=214.894 E(VDW )=1194.882 E(ELEC)=-23927.371 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=67.248 | | 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)=61.682 E(kin)=21.512 temperature=1.232 | | Etotal =58.903 grad(E)=0.207 E(BOND)=19.986 E(ANGL)=18.283 | | E(DIHE)=3.477 E(IMPR)=6.920 E(VDW )=19.525 E(ELEC)=67.062 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=3.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13434.183 E(kin)=3529.730 temperature=202.075 | | Etotal =-16963.913 grad(E)=22.501 E(BOND)=1499.608 E(ANGL)=1021.569 | | E(DIHE)=2867.204 E(IMPR)=222.098 E(VDW )=1132.982 E(ELEC)=-23783.075 | | E(HARM)=0.000 E(CDIH)=10.712 E(NCS )=0.000 E(NOE )=64.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.463 E(kin)=31.437 temperature=1.800 | | Etotal =156.831 grad(E)=0.312 E(BOND)=26.026 E(ANGL)=36.423 | | E(DIHE)=4.421 E(IMPR)=13.233 E(VDW )=69.935 E(ELEC)=165.572 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=3.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13702.693 E(kin)=3491.318 temperature=199.876 | | Etotal =-17194.010 grad(E)=22.288 E(BOND)=1481.000 E(ANGL)=1000.566 | | E(DIHE)=2879.538 E(IMPR)=208.747 E(VDW )=1299.050 E(ELEC)=-24137.087 | | E(HARM)=0.000 E(CDIH)=13.830 E(NCS )=0.000 E(NOE )=60.346 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13682.567 E(kin)=3500.517 temperature=200.403 | | Etotal =-17183.084 grad(E)=22.152 E(BOND)=1491.533 E(ANGL)=989.124 | | E(DIHE)=2867.480 E(IMPR)=218.397 E(VDW )=1263.406 E(ELEC)=-24085.651 | | E(HARM)=0.000 E(CDIH)=9.124 E(NCS )=0.000 E(NOE )=63.504 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.449 E(kin)=23.379 temperature=1.338 | | Etotal =31.059 grad(E)=0.257 E(BOND)=17.771 E(ANGL)=21.063 | | E(DIHE)=5.769 E(IMPR)=8.600 E(VDW )=21.917 E(ELEC)=43.087 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=4.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13516.978 E(kin)=3519.992 temperature=201.518 | | Etotal =-17036.970 grad(E)=22.384 E(BOND)=1496.916 E(ANGL)=1010.754 | | E(DIHE)=2867.296 E(IMPR)=220.865 E(VDW )=1176.457 E(ELEC)=-23883.934 | | E(HARM)=0.000 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=64.493 | | 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 150 steps ----------------------- | E(kin)+E(total)=184.221 E(kin)=32.104 temperature=1.838 | | Etotal =165.509 grad(E)=0.337 E(BOND)=23.902 E(ANGL)=35.584 | | E(DIHE)=4.913 E(IMPR)=12.019 E(VDW )=84.858 E(ELEC)=198.091 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=4.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13718.038 E(kin)=3498.139 temperature=200.267 | | Etotal =-17216.176 grad(E)=22.110 E(BOND)=1476.826 E(ANGL)=981.338 | | E(DIHE)=2860.018 E(IMPR)=233.147 E(VDW )=1295.353 E(ELEC)=-24147.197 | | E(HARM)=0.000 E(CDIH)=9.665 E(NCS )=0.000 E(NOE )=74.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13697.690 E(kin)=3495.190 temperature=200.098 | | Etotal =-17192.880 grad(E)=22.178 E(BOND)=1490.974 E(ANGL)=983.082 | | E(DIHE)=2875.579 E(IMPR)=216.033 E(VDW )=1266.242 E(ELEC)=-24097.941 | | E(HARM)=0.000 E(CDIH)=9.919 E(NCS )=0.000 E(NOE )=63.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.560 E(kin)=25.921 temperature=1.484 | | Etotal =28.254 grad(E)=0.239 E(BOND)=21.149 E(ANGL)=18.211 | | E(DIHE)=9.884 E(IMPR)=8.434 E(VDW )=25.660 E(ELEC)=33.961 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=4.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13562.156 E(kin)=3513.792 temperature=201.163 | | Etotal =-17075.947 grad(E)=22.333 E(BOND)=1495.431 E(ANGL)=1003.836 | | E(DIHE)=2869.367 E(IMPR)=219.657 E(VDW )=1198.903 E(ELEC)=-23937.435 | | E(HARM)=0.000 E(CDIH)=10.117 E(NCS )=0.000 E(NOE )=64.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.791 E(kin)=32.501 temperature=1.861 | | Etotal =159.067 grad(E)=0.328 E(BOND)=23.387 E(ANGL)=34.295 | | E(DIHE)=7.442 E(IMPR)=11.423 E(VDW )=84.123 E(ELEC)=195.718 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=4.243 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : -0.01012 -0.00106 -0.01672 ang. mom. [amu A/ps] : 57071.73237 136747.45846 297816.45298 kin. ener. [Kcal/mol] : 0.13415 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-14184.890 E(kin)=3007.011 temperature=172.150 | | Etotal =-17191.901 grad(E)=22.188 E(BOND)=1455.841 E(ANGL)=1015.455 | | E(DIHE)=2860.018 E(IMPR)=244.291 E(VDW )=1295.353 E(ELEC)=-24147.197 | | E(HARM)=0.000 E(CDIH)=9.665 E(NCS )=0.000 E(NOE )=74.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14580.173 E(kin)=3065.711 temperature=175.510 | | Etotal =-17645.885 grad(E)=21.096 E(BOND)=1413.083 E(ANGL)=915.350 | | E(DIHE)=2866.442 E(IMPR)=203.749 E(VDW )=1263.888 E(ELEC)=-24376.090 | | E(HARM)=0.000 E(CDIH)=9.513 E(NCS )=0.000 E(NOE )=58.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14409.957 E(kin)=3105.656 temperature=177.797 | | Etotal =-17515.612 grad(E)=21.445 E(BOND)=1419.207 E(ANGL)=925.639 | | E(DIHE)=2874.603 E(IMPR)=209.139 E(VDW )=1238.695 E(ELEC)=-24256.685 | | E(HARM)=0.000 E(CDIH)=8.777 E(NCS )=0.000 E(NOE )=65.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.827 E(kin)=34.314 temperature=1.964 | | Etotal =132.944 grad(E)=0.274 E(BOND)=23.295 E(ANGL)=25.249 | | E(DIHE)=6.013 E(IMPR)=9.839 E(VDW )=26.832 E(ELEC)=82.826 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=4.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14691.650 E(kin)=3006.241 temperature=172.106 | | Etotal =-17697.891 grad(E)=21.298 E(BOND)=1433.695 E(ANGL)=913.288 | | E(DIHE)=2860.048 E(IMPR)=199.435 E(VDW )=1309.913 E(ELEC)=-24490.559 | | E(HARM)=0.000 E(CDIH)=13.816 E(NCS )=0.000 E(NOE )=62.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14654.666 E(kin)=3069.592 temperature=175.733 | | Etotal =-17724.258 grad(E)=21.030 E(BOND)=1397.245 E(ANGL)=909.661 | | E(DIHE)=2858.329 E(IMPR)=201.796 E(VDW )=1295.635 E(ELEC)=-24460.094 | | E(HARM)=0.000 E(CDIH)=9.373 E(NCS )=0.000 E(NOE )=63.797 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.607 E(kin)=21.220 temperature=1.215 | | Etotal =41.499 grad(E)=0.137 E(BOND)=22.874 E(ANGL)=13.776 | | E(DIHE)=5.158 E(IMPR)=5.741 E(VDW )=13.017 E(ELEC)=38.478 | | E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=2.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14532.311 E(kin)=3087.624 temperature=176.765 | | Etotal =-17619.935 grad(E)=21.237 E(BOND)=1408.226 E(ANGL)=917.650 | | E(DIHE)=2866.466 E(IMPR)=205.467 E(VDW )=1267.165 E(ELEC)=-24358.390 | | E(HARM)=0.000 E(CDIH)=9.075 E(NCS )=0.000 E(NOE )=64.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.757 E(kin)=33.749 temperature=1.932 | | Etotal =143.462 grad(E)=0.300 E(BOND)=25.564 E(ANGL)=21.851 | | E(DIHE)=9.879 E(IMPR)=8.853 E(VDW )=35.429 E(ELEC)=120.475 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=3.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14740.793 E(kin)=3091.208 temperature=176.970 | | Etotal =-17832.000 grad(E)=20.596 E(BOND)=1393.900 E(ANGL)=896.012 | | E(DIHE)=2857.371 E(IMPR)=189.198 E(VDW )=1348.271 E(ELEC)=-24589.691 | | E(HARM)=0.000 E(CDIH)=9.911 E(NCS )=0.000 E(NOE )=63.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14716.126 E(kin)=3064.288 temperature=175.429 | | Etotal =-17780.414 grad(E)=20.890 E(BOND)=1391.200 E(ANGL)=898.132 | | E(DIHE)=2861.052 E(IMPR)=194.271 E(VDW )=1318.133 E(ELEC)=-24517.044 | | E(HARM)=0.000 E(CDIH)=8.664 E(NCS )=0.000 E(NOE )=65.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.294 E(kin)=17.368 temperature=0.994 | | Etotal =24.517 grad(E)=0.157 E(BOND)=20.284 E(ANGL)=13.499 | | E(DIHE)=3.101 E(IMPR)=8.671 E(VDW )=23.482 E(ELEC)=31.851 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=3.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14593.583 E(kin)=3079.845 temperature=176.320 | | Etotal =-17673.428 grad(E)=21.121 E(BOND)=1402.551 E(ANGL)=911.144 | | E(DIHE)=2864.661 E(IMPR)=201.735 E(VDW )=1284.154 E(ELEC)=-24411.274 | | E(HARM)=0.000 E(CDIH)=8.938 E(NCS )=0.000 E(NOE )=64.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.354 E(kin)=31.319 temperature=1.793 | | Etotal =140.158 grad(E)=0.308 E(BOND)=25.243 E(ANGL)=21.534 | | E(DIHE)=8.648 E(IMPR)=10.255 E(VDW )=39.974 E(ELEC)=124.932 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=3.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14718.208 E(kin)=3060.869 temperature=175.233 | | Etotal =-17779.077 grad(E)=20.731 E(BOND)=1426.974 E(ANGL)=907.631 | | E(DIHE)=2848.731 E(IMPR)=202.905 E(VDW )=1311.388 E(ELEC)=-24553.600 | | E(HARM)=0.000 E(CDIH)=10.336 E(NCS )=0.000 E(NOE )=66.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14732.383 E(kin)=3053.070 temperature=174.787 | | Etotal =-17785.453 grad(E)=20.836 E(BOND)=1386.891 E(ANGL)=896.205 | | E(DIHE)=2861.802 E(IMPR)=200.851 E(VDW )=1300.035 E(ELEC)=-24504.462 | | E(HARM)=0.000 E(CDIH)=11.229 E(NCS )=0.000 E(NOE )=61.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.054 E(kin)=15.618 temperature=0.894 | | Etotal =17.284 grad(E)=0.137 E(BOND)=22.738 E(ANGL)=13.412 | | E(DIHE)=5.320 E(IMPR)=7.951 E(VDW )=19.445 E(ELEC)=24.862 | | E(HARM)=0.000 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=2.836 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14628.283 E(kin)=3073.151 temperature=175.936 | | Etotal =-17701.434 grad(E)=21.050 E(BOND)=1398.636 E(ANGL)=907.409 | | E(DIHE)=2863.947 E(IMPR)=201.514 E(VDW )=1288.125 E(ELEC)=-24434.571 | | E(HARM)=0.000 E(CDIH)=9.510 E(NCS )=0.000 E(NOE )=63.996 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.785 E(kin)=30.514 temperature=1.747 | | Etotal =131.000 grad(E)=0.302 E(BOND)=25.557 E(ANGL)=20.847 | | E(DIHE)=8.043 E(IMPR)=9.738 E(VDW )=36.609 E(ELEC)=116.141 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=3.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : 0.01296 -0.01231 0.00627 ang. mom. [amu A/ps] :-113486.15330 62735.94330-170794.28276 kin. ener. [Kcal/mol] : 0.12567 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-15118.921 E(kin)=2630.714 temperature=150.607 | | Etotal =-17749.634 grad(E)=20.867 E(BOND)=1415.147 E(ANGL)=938.632 | | E(DIHE)=2848.731 E(IMPR)=213.173 E(VDW )=1311.388 E(ELEC)=-24553.600 | | E(HARM)=0.000 E(CDIH)=10.336 E(NCS )=0.000 E(NOE )=66.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15667.374 E(kin)=2653.593 temperature=151.917 | | Etotal =-18320.968 grad(E)=19.518 E(BOND)=1312.681 E(ANGL)=783.721 | | E(DIHE)=2854.323 E(IMPR)=184.927 E(VDW )=1297.077 E(ELEC)=-24833.271 | | E(HARM)=0.000 E(CDIH)=8.263 E(NCS )=0.000 E(NOE )=71.311 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15455.462 E(kin)=2687.744 temperature=153.872 | | Etotal =-18143.206 grad(E)=19.686 E(BOND)=1300.659 E(ANGL)=823.964 | | E(DIHE)=2858.681 E(IMPR)=189.424 E(VDW )=1279.515 E(ELEC)=-24669.145 | | E(HARM)=0.000 E(CDIH)=10.428 E(NCS )=0.000 E(NOE )=63.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.587 E(kin)=35.097 temperature=2.009 | | Etotal =139.904 grad(E)=0.343 E(BOND)=30.561 E(ANGL)=29.295 | | E(DIHE)=5.777 E(IMPR)=5.896 E(VDW )=17.142 E(ELEC)=90.285 | | E(HARM)=0.000 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=3.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15710.973 E(kin)=2650.614 temperature=151.746 | | Etotal =-18361.587 grad(E)=19.235 E(BOND)=1288.361 E(ANGL)=775.244 | | E(DIHE)=2863.265 E(IMPR)=188.504 E(VDW )=1402.968 E(ELEC)=-24957.483 | | E(HARM)=0.000 E(CDIH)=13.656 E(NCS )=0.000 E(NOE )=63.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15692.560 E(kin)=2624.831 temperature=150.270 | | Etotal =-18317.391 grad(E)=19.301 E(BOND)=1276.913 E(ANGL)=795.735 | | E(DIHE)=2856.072 E(IMPR)=184.208 E(VDW )=1367.248 E(ELEC)=-24872.663 | | E(HARM)=0.000 E(CDIH)=9.306 E(NCS )=0.000 E(NOE )=65.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.149 E(kin)=23.161 temperature=1.326 | | Etotal =25.284 grad(E)=0.235 E(BOND)=28.084 E(ANGL)=16.630 | | E(DIHE)=4.076 E(IMPR)=8.216 E(VDW )=29.285 E(ELEC)=49.582 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=4.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15574.011 E(kin)=2656.288 temperature=152.071 | | Etotal =-18230.299 grad(E)=19.493 E(BOND)=1288.786 E(ANGL)=809.849 | | E(DIHE)=2857.376 E(IMPR)=186.816 E(VDW )=1323.382 E(ELEC)=-24770.904 | | E(HARM)=0.000 E(CDIH)=9.867 E(NCS )=0.000 E(NOE )=64.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.282 E(kin)=43.286 temperature=2.478 | | Etotal =133.009 grad(E)=0.352 E(BOND)=31.659 E(ANGL)=27.688 | | E(DIHE)=5.166 E(IMPR)=7.612 E(VDW )=50.000 E(ELEC)=125.139 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=4.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15749.693 E(kin)=2628.112 temperature=150.458 | | Etotal =-18377.805 grad(E)=19.008 E(BOND)=1288.643 E(ANGL)=774.821 | | E(DIHE)=2856.089 E(IMPR)=176.131 E(VDW )=1411.189 E(ELEC)=-24947.221 | | E(HARM)=0.000 E(CDIH)=6.558 E(NCS )=0.000 E(NOE )=55.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15753.169 E(kin)=2624.153 temperature=150.231 | | Etotal =-18377.322 grad(E)=19.208 E(BOND)=1278.104 E(ANGL)=791.564 | | E(DIHE)=2856.395 E(IMPR)=179.268 E(VDW )=1391.447 E(ELEC)=-24945.455 | | E(HARM)=0.000 E(CDIH)=9.449 E(NCS )=0.000 E(NOE )=61.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.277 E(kin)=18.958 temperature=1.085 | | Etotal =18.175 grad(E)=0.182 E(BOND)=22.903 E(ANGL)=15.017 | | E(DIHE)=2.569 E(IMPR)=7.236 E(VDW )=7.446 E(ELEC)=24.190 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=3.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15633.730 E(kin)=2645.576 temperature=151.458 | | Etotal =-18279.306 grad(E)=19.398 E(BOND)=1285.225 E(ANGL)=803.754 | | E(DIHE)=2857.049 E(IMPR)=184.300 E(VDW )=1346.070 E(ELEC)=-24829.088 | | E(HARM)=0.000 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=63.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.077 E(kin)=39.980 temperature=2.289 | | Etotal =129.259 grad(E)=0.334 E(BOND)=29.469 E(ANGL)=25.701 | | E(DIHE)=4.495 E(IMPR)=8.291 E(VDW )=52.102 E(ELEC)=131.930 | | E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=4.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15748.332 E(kin)=2638.623 temperature=151.060 | | Etotal =-18386.955 grad(E)=19.018 E(BOND)=1293.208 E(ANGL)=787.827 | | E(DIHE)=2851.820 E(IMPR)=169.508 E(VDW )=1519.397 E(ELEC)=-25082.438 | | E(HARM)=0.000 E(CDIH)=8.056 E(NCS )=0.000 E(NOE )=65.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15742.474 E(kin)=2620.200 temperature=150.005 | | Etotal =-18362.675 grad(E)=19.222 E(BOND)=1285.693 E(ANGL)=784.806 | | E(DIHE)=2850.039 E(IMPR)=178.278 E(VDW )=1499.151 E(ELEC)=-25033.058 | | E(HARM)=0.000 E(CDIH)=9.385 E(NCS )=0.000 E(NOE )=63.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.023 E(kin)=17.733 temperature=1.015 | | Etotal =17.562 grad(E)=0.163 E(BOND)=23.133 E(ANGL)=10.936 | | E(DIHE)=4.362 E(IMPR)=7.297 E(VDW )=30.094 E(ELEC)=47.469 | | E(HARM)=0.000 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=3.675 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15660.916 E(kin)=2639.232 temperature=151.095 | | Etotal =-18300.148 grad(E)=19.354 E(BOND)=1285.342 E(ANGL)=799.017 | | E(DIHE)=2855.297 E(IMPR)=182.794 E(VDW )=1384.340 E(ELEC)=-24880.080 | | E(HARM)=0.000 E(CDIH)=9.642 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 200 steps ----------------------- | E(kin)+E(total)=146.431 E(kin)=37.392 temperature=2.141 | | Etotal =117.946 grad(E)=0.310 E(BOND)=28.020 E(ANGL)=24.344 | | E(DIHE)=5.397 E(IMPR)=8.466 E(VDW )=81.586 E(ELEC)=146.350 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=4.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : -0.02244 0.00447 -0.00469 ang. mom. [amu A/ps] : 115884.08473 12692.46110 170712.95372 kin. ener. [Kcal/mol] : 0.19098 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-16185.848 E(kin)=2167.370 temperature=124.081 | | Etotal =-18353.218 grad(E)=19.211 E(BOND)=1293.208 E(ANGL)=815.694 | | E(DIHE)=2851.820 E(IMPR)=175.378 E(VDW )=1519.397 E(ELEC)=-25082.438 | | E(HARM)=0.000 E(CDIH)=8.056 E(NCS )=0.000 E(NOE )=65.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16616.506 E(kin)=2238.235 temperature=128.138 | | Etotal =-18854.741 grad(E)=17.826 E(BOND)=1190.181 E(ANGL)=686.883 | | E(DIHE)=2861.422 E(IMPR)=155.778 E(VDW )=1494.087 E(ELEC)=-25305.339 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=56.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16447.640 E(kin)=2237.173 temperature=128.077 | | Etotal =-18684.813 grad(E)=18.246 E(BOND)=1206.498 E(ANGL)=724.121 | | E(DIHE)=2856.227 E(IMPR)=163.775 E(VDW )=1488.067 E(ELEC)=-25192.002 | | E(HARM)=0.000 E(CDIH)=7.068 E(NCS )=0.000 E(NOE )=61.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.637 E(kin)=27.513 temperature=1.575 | | Etotal =118.637 grad(E)=0.287 E(BOND)=26.484 E(ANGL)=27.137 | | E(DIHE)=3.226 E(IMPR)=6.197 E(VDW )=18.063 E(ELEC)=67.168 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=2.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16719.592 E(kin)=2208.034 temperature=126.409 | | Etotal =-18927.626 grad(E)=17.531 E(BOND)=1185.342 E(ANGL)=686.446 | | E(DIHE)=2849.266 E(IMPR)=169.247 E(VDW )=1470.695 E(ELEC)=-25359.542 | | E(HARM)=0.000 E(CDIH)=8.154 E(NCS )=0.000 E(NOE )=62.766 | | 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)=-16668.666 E(kin)=2195.199 temperature=125.674 | | Etotal =-18863.865 grad(E)=17.798 E(BOND)=1182.967 E(ANGL)=703.017 | | E(DIHE)=2855.725 E(IMPR)=160.743 E(VDW )=1501.536 E(ELEC)=-25338.931 | | E(HARM)=0.000 E(CDIH)=8.234 E(NCS )=0.000 E(NOE )=62.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.793 E(kin)=15.180 temperature=0.869 | | Etotal =27.071 grad(E)=0.128 E(BOND)=18.070 E(ANGL)=12.082 | | E(DIHE)=4.679 E(IMPR)=5.560 E(VDW )=13.189 E(ELEC)=26.713 | | E(HARM)=0.000 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=3.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16558.153 E(kin)=2216.186 temperature=126.875 | | Etotal =-18774.339 grad(E)=18.022 E(BOND)=1194.732 E(ANGL)=713.569 | | E(DIHE)=2855.976 E(IMPR)=162.259 E(VDW )=1494.801 E(ELEC)=-25265.467 | | E(HARM)=0.000 E(CDIH)=7.651 E(NCS )=0.000 E(NOE )=62.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.527 E(kin)=30.564 temperature=1.750 | | Etotal =124.172 grad(E)=0.315 E(BOND)=25.542 E(ANGL)=23.507 | | E(DIHE)=4.026 E(IMPR)=6.079 E(VDW )=17.189 E(ELEC)=89.497 | | E(HARM)=0.000 E(CDIH)=1.661 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 | ------------------------------------------------------------------------------- NBONDS: found 759659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16722.709 E(kin)=2193.166 temperature=125.558 | | Etotal =-18915.874 grad(E)=17.649 E(BOND)=1192.245 E(ANGL)=675.653 | | E(DIHE)=2856.764 E(IMPR)=159.902 E(VDW )=1423.305 E(ELEC)=-25293.014 | | E(HARM)=0.000 E(CDIH)=5.973 E(NCS )=0.000 E(NOE )=63.297 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16738.641 E(kin)=2183.555 temperature=125.007 | | Etotal =-18922.195 grad(E)=17.644 E(BOND)=1173.686 E(ANGL)=686.621 | | E(DIHE)=2855.002 E(IMPR)=161.538 E(VDW )=1441.826 E(ELEC)=-25313.211 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=64.489 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.241 E(kin)=12.131 temperature=0.695 | | Etotal =14.775 grad(E)=0.109 E(BOND)=21.875 E(ANGL)=10.714 | | E(DIHE)=5.244 E(IMPR)=7.264 E(VDW )=14.945 E(ELEC)=24.978 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=4.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16618.316 E(kin)=2205.309 temperature=126.253 | | Etotal =-18823.625 grad(E)=17.896 E(BOND)=1187.717 E(ANGL)=704.586 | | E(DIHE)=2855.651 E(IMPR)=162.019 E(VDW )=1477.143 E(ELEC)=-25281.381 | | E(HARM)=0.000 E(CDIH)=7.719 E(NCS )=0.000 E(NOE )=62.922 | | 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 150 steps ----------------------- | E(kin)+E(total)=147.592 E(kin)=30.141 temperature=1.726 | | Etotal =123.329 grad(E)=0.319 E(BOND)=26.323 E(ANGL)=23.833 | | E(DIHE)=4.492 E(IMPR)=6.507 E(VDW )=29.917 E(ELEC)=77.809 | | E(HARM)=0.000 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=4.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16728.638 E(kin)=2166.869 temperature=124.052 | | Etotal =-18895.507 grad(E)=17.679 E(BOND)=1200.375 E(ANGL)=697.885 | | E(DIHE)=2851.329 E(IMPR)=163.863 E(VDW )=1550.927 E(ELEC)=-25433.744 | | E(HARM)=0.000 E(CDIH)=8.635 E(NCS )=0.000 E(NOE )=65.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16719.514 E(kin)=2183.402 temperature=124.999 | | Etotal =-18902.915 grad(E)=17.687 E(BOND)=1176.883 E(ANGL)=692.051 | | E(DIHE)=2859.138 E(IMPR)=159.139 E(VDW )=1476.384 E(ELEC)=-25337.451 | | E(HARM)=0.000 E(CDIH)=9.272 E(NCS )=0.000 E(NOE )=61.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.547 E(kin)=13.462 temperature=0.771 | | Etotal =16.652 grad(E)=0.110 E(BOND)=23.982 E(ANGL)=9.777 | | E(DIHE)=2.714 E(IMPR)=5.660 E(VDW )=35.110 E(ELEC)=44.227 | | E(HARM)=0.000 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=3.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16643.615 E(kin)=2199.832 temperature=125.939 | | Etotal =-18843.447 grad(E)=17.844 E(BOND)=1185.008 E(ANGL)=701.452 | | E(DIHE)=2856.523 E(IMPR)=161.299 E(VDW )=1476.953 E(ELEC)=-25295.399 | | E(HARM)=0.000 E(CDIH)=8.107 E(NCS )=0.000 E(NOE )=62.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.245 E(kin)=28.577 temperature=1.636 | | Etotal =112.497 grad(E)=0.296 E(BOND)=26.181 E(ANGL)=21.895 | | E(DIHE)=4.388 E(IMPR)=6.428 E(VDW )=31.298 E(ELEC)=74.961 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=3.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : -0.01168 0.00212 0.01647 ang. mom. [amu A/ps] : 26862.65701 -54892.88402 97464.76318 kin. ener. [Kcal/mol] : 0.14436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-17117.313 E(kin)=1755.050 temperature=100.476 | | Etotal =-18872.363 grad(E)=17.809 E(BOND)=1200.375 E(ANGL)=721.029 | | E(DIHE)=2851.329 E(IMPR)=163.863 E(VDW )=1550.927 E(ELEC)=-25433.744 | | E(HARM)=0.000 E(CDIH)=8.635 E(NCS )=0.000 E(NOE )=65.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17595.535 E(kin)=1744.636 temperature=99.879 | | Etotal =-19340.171 grad(E)=16.187 E(BOND)=1108.120 E(ANGL)=601.996 | | E(DIHE)=2842.039 E(IMPR)=139.162 E(VDW )=1505.923 E(ELEC)=-25600.108 | | E(HARM)=0.000 E(CDIH)=7.811 E(NCS )=0.000 E(NOE )=54.886 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17425.129 E(kin)=1804.585 temperature=103.312 | | Etotal =-19229.715 grad(E)=16.428 E(BOND)=1106.242 E(ANGL)=626.319 | | E(DIHE)=2851.606 E(IMPR)=144.681 E(VDW )=1482.302 E(ELEC)=-25511.358 | | E(HARM)=0.000 E(CDIH)=9.428 E(NCS )=0.000 E(NOE )=61.065 | | 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)=144.821 E(kin)=35.317 temperature=2.022 | | Etotal =116.282 grad(E)=0.363 E(BOND)=25.657 E(ANGL)=24.615 | | E(DIHE)=5.912 E(IMPR)=5.860 E(VDW )=23.416 E(ELEC)=69.734 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=4.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17703.356 E(kin)=1768.921 temperature=101.270 | | Etotal =-19472.277 grad(E)=15.804 E(BOND)=1079.199 E(ANGL)=575.347 | | E(DIHE)=2840.929 E(IMPR)=140.313 E(VDW )=1506.478 E(ELEC)=-25687.349 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=66.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17646.562 E(kin)=1760.249 temperature=100.773 | | Etotal =-19406.812 grad(E)=15.943 E(BOND)=1084.237 E(ANGL)=597.056 | | E(DIHE)=2845.837 E(IMPR)=140.262 E(VDW )=1511.861 E(ELEC)=-25655.673 | | E(HARM)=0.000 E(CDIH)=7.722 E(NCS )=0.000 E(NOE )=61.886 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.593 E(kin)=14.827 temperature=0.849 | | Etotal =38.788 grad(E)=0.178 E(BOND)=21.316 E(ANGL)=9.228 | | E(DIHE)=3.790 E(IMPR)=4.998 E(VDW )=6.610 E(ELEC)=34.215 | | E(HARM)=0.000 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=4.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17535.846 E(kin)=1782.417 temperature=102.042 | | Etotal =-19318.263 grad(E)=16.186 E(BOND)=1095.239 E(ANGL)=611.688 | | E(DIHE)=2848.722 E(IMPR)=142.471 E(VDW )=1497.081 E(ELEC)=-25583.515 | | E(HARM)=0.000 E(CDIH)=8.575 E(NCS )=0.000 E(NOE )=61.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.784 E(kin)=35.000 temperature=2.004 | | Etotal =123.911 grad(E)=0.375 E(BOND)=26.026 E(ANGL)=23.656 | | E(DIHE)=5.743 E(IMPR)=5.877 E(VDW )=22.681 E(ELEC)=90.683 | | E(HARM)=0.000 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=4.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17673.825 E(kin)=1770.392 temperature=101.354 | | Etotal =-19444.217 grad(E)=15.860 E(BOND)=1089.517 E(ANGL)=588.835 | | E(DIHE)=2853.486 E(IMPR)=133.938 E(VDW )=1555.260 E(ELEC)=-25727.471 | | E(HARM)=0.000 E(CDIH)=7.379 E(NCS )=0.000 E(NOE )=54.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17702.936 E(kin)=1743.289 temperature=99.802 | | Etotal =-19446.225 grad(E)=15.821 E(BOND)=1074.690 E(ANGL)=589.209 | | E(DIHE)=2850.372 E(IMPR)=137.064 E(VDW )=1538.841 E(ELEC)=-25703.949 | | E(HARM)=0.000 E(CDIH)=7.443 E(NCS )=0.000 E(NOE )=60.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.324 E(kin)=15.514 temperature=0.888 | | Etotal =27.123 grad(E)=0.096 E(BOND)=19.275 E(ANGL)=10.494 | | E(DIHE)=6.184 E(IMPR)=5.246 E(VDW )=18.730 E(ELEC)=21.648 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=3.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17591.543 E(kin)=1769.374 temperature=101.296 | | Etotal =-19360.917 grad(E)=16.064 E(BOND)=1088.389 E(ANGL)=604.195 | | E(DIHE)=2849.272 E(IMPR)=140.669 E(VDW )=1511.001 E(ELEC)=-25623.660 | | E(HARM)=0.000 E(CDIH)=8.198 E(NCS )=0.000 E(NOE )=61.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.096 E(kin)=35.173 temperature=2.014 | | Etotal =118.827 grad(E)=0.355 E(BOND)=25.870 E(ANGL)=22.849 | | E(DIHE)=5.945 E(IMPR)=6.221 E(VDW )=29.111 E(ELEC)=94.137 | | E(HARM)=0.000 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=3.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17687.866 E(kin)=1735.375 temperature=99.349 | | Etotal =-19423.241 grad(E)=16.134 E(BOND)=1105.086 E(ANGL)=623.236 | | E(DIHE)=2847.552 E(IMPR)=138.624 E(VDW )=1548.109 E(ELEC)=-25753.409 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=62.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17687.520 E(kin)=1747.908 temperature=100.067 | | Etotal =-19435.429 grad(E)=15.859 E(BOND)=1079.319 E(ANGL)=588.285 | | E(DIHE)=2850.666 E(IMPR)=138.692 E(VDW )=1556.837 E(ELEC)=-25716.153 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=60.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.874 E(kin)=12.217 temperature=0.699 | | Etotal =12.584 grad(E)=0.136 E(BOND)=17.027 E(ANGL)=12.891 | | E(DIHE)=3.098 E(IMPR)=5.114 E(VDW )=9.663 E(ELEC)=19.019 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=2.488 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17615.537 E(kin)=1764.008 temperature=100.989 | | Etotal =-19379.545 grad(E)=16.013 E(BOND)=1086.122 E(ANGL)=600.217 | | E(DIHE)=2849.621 E(IMPR)=140.174 E(VDW )=1522.460 E(ELEC)=-25646.783 | | E(HARM)=0.000 E(CDIH)=7.751 E(NCS )=0.000 E(NOE )=60.893 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.852 E(kin)=32.428 temperature=1.856 | | Etotal =108.030 grad(E)=0.327 E(BOND)=24.287 E(ANGL)=21.922 | | E(DIHE)=5.410 E(IMPR)=6.024 E(VDW )=32.447 E(ELEC)=91.328 | | E(HARM)=0.000 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=3.542 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : -0.01466 0.01341 -0.02202 ang. mom. [amu A/ps] : -13945.97072 29204.61637 -66266.92289 kin. ener. [Kcal/mol] : 0.30787 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-18114.180 E(kin)=1309.061 temperature=74.943 | | Etotal =-19423.241 grad(E)=16.134 E(BOND)=1105.086 E(ANGL)=623.236 | | E(DIHE)=2847.552 E(IMPR)=138.624 E(VDW )=1548.109 E(ELEC)=-25753.409 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=62.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18580.218 E(kin)=1349.633 temperature=77.266 | | Etotal =-19929.851 grad(E)=13.952 E(BOND)=1000.386 E(ANGL)=492.957 | | E(DIHE)=2842.569 E(IMPR)=119.483 E(VDW )=1575.238 E(ELEC)=-26024.360 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=56.724 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18399.010 E(kin)=1367.234 temperature=78.273 | | Etotal =-19766.244 grad(E)=14.484 E(BOND)=1002.361 E(ANGL)=523.555 | | E(DIHE)=2846.037 E(IMPR)=123.704 E(VDW )=1532.384 E(ELEC)=-25859.909 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=59.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.764 E(kin)=28.390 temperature=1.625 | | Etotal =121.593 grad(E)=0.430 E(BOND)=27.098 E(ANGL)=29.016 | | E(DIHE)=3.146 E(IMPR)=5.274 E(VDW )=24.905 E(ELEC)=87.719 | | E(HARM)=0.000 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=2.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18667.692 E(kin)=1326.265 temperature=75.928 | | Etotal =-19993.957 grad(E)=13.558 E(BOND)=985.186 E(ANGL)=490.433 | | E(DIHE)=2841.673 E(IMPR)=124.863 E(VDW )=1652.425 E(ELEC)=-26152.455 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=57.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18620.736 E(kin)=1319.844 temperature=75.560 | | Etotal =-19940.579 grad(E)=13.932 E(BOND)=982.862 E(ANGL)=500.925 | | E(DIHE)=2843.370 E(IMPR)=118.320 E(VDW )=1630.342 E(ELEC)=-26083.019 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=59.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.077 E(kin)=14.628 temperature=0.837 | | Etotal =26.979 grad(E)=0.222 E(BOND)=18.946 E(ANGL)=7.709 | | E(DIHE)=2.134 E(IMPR)=5.528 E(VDW )=25.249 E(ELEC)=48.988 | | E(HARM)=0.000 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=1.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18509.873 E(kin)=1343.539 temperature=76.917 | | Etotal =-19853.412 grad(E)=14.208 E(BOND)=992.612 E(ANGL)=512.240 | | E(DIHE)=2844.703 E(IMPR)=121.012 E(VDW )=1581.363 E(ELEC)=-25971.464 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=59.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.135 E(kin)=32.733 temperature=1.874 | | Etotal =123.913 grad(E)=0.439 E(BOND)=25.331 E(ANGL)=24.056 | | E(DIHE)=3.001 E(IMPR)=6.036 E(VDW )=55.025 E(ELEC)=132.256 | | E(HARM)=0.000 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=2.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18667.261 E(kin)=1320.816 temperature=75.616 | | Etotal =-19988.077 grad(E)=13.792 E(BOND)=981.541 E(ANGL)=493.438 | | E(DIHE)=2839.531 E(IMPR)=117.985 E(VDW )=1631.435 E(ELEC)=-26117.586 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=58.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18677.859 E(kin)=1310.176 temperature=75.007 | | Etotal =-19988.034 grad(E)=13.803 E(BOND)=979.925 E(ANGL)=494.151 | | E(DIHE)=2839.730 E(IMPR)=117.159 E(VDW )=1641.890 E(ELEC)=-26127.600 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=59.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.983 E(kin)=11.523 temperature=0.660 | | Etotal =11.978 grad(E)=0.102 E(BOND)=17.374 E(ANGL)=10.866 | | E(DIHE)=2.270 E(IMPR)=4.092 E(VDW )=12.208 E(ELEC)=27.729 | | E(HARM)=0.000 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=1.584 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18565.868 E(kin)=1332.418 temperature=76.280 | | Etotal =-19898.286 grad(E)=14.073 E(BOND)=988.383 E(ANGL)=506.210 | | E(DIHE)=2843.046 E(IMPR)=119.728 E(VDW )=1601.539 E(ELEC)=-26023.510 | | E(HARM)=0.000 E(CDIH)=6.696 E(NCS )=0.000 E(NOE )=59.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.979 E(kin)=31.716 temperature=1.816 | | Etotal =119.631 grad(E)=0.411 E(BOND)=23.752 E(ANGL)=22.313 | | E(DIHE)=3.635 E(IMPR)=5.759 E(VDW )=53.687 E(ELEC)=131.662 | | E(HARM)=0.000 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=2.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18647.357 E(kin)=1293.392 temperature=74.046 | | Etotal =-19940.748 grad(E)=13.961 E(BOND)=1005.652 E(ANGL)=531.250 | | E(DIHE)=2841.897 E(IMPR)=127.731 E(VDW )=1631.782 E(ELEC)=-26145.268 | | E(HARM)=0.000 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=58.947 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18664.627 E(kin)=1307.052 temperature=74.828 | | Etotal =-19971.679 grad(E)=13.832 E(BOND)=978.321 E(ANGL)=499.994 | | E(DIHE)=2846.342 E(IMPR)=122.609 E(VDW )=1639.136 E(ELEC)=-26126.002 | | E(HARM)=0.000 E(CDIH)=9.124 E(NCS )=0.000 E(NOE )=58.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.525 E(kin)=8.677 temperature=0.497 | | Etotal =11.694 grad(E)=0.070 E(BOND)=18.699 E(ANGL)=9.645 | | E(DIHE)=4.717 E(IMPR)=3.301 E(VDW )=7.493 E(ELEC)=15.349 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=1.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18590.558 E(kin)=1326.076 temperature=75.917 | | Etotal =-19916.634 grad(E)=14.013 E(BOND)=985.867 E(ANGL)=504.656 | | E(DIHE)=2843.870 E(IMPR)=120.448 E(VDW )=1610.938 E(ELEC)=-26049.133 | | E(HARM)=0.000 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=59.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.487 E(kin)=29.898 temperature=1.712 | | Etotal =108.526 grad(E)=0.372 E(BOND)=23.012 E(ANGL)=20.097 | | E(DIHE)=4.185 E(IMPR)=5.400 E(VDW )=49.405 E(ELEC)=122.596 | | E(HARM)=0.000 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=1.955 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : 0.01656 -0.00156 -0.00444 ang. mom. [amu A/ps] :-113947.10298 79086.26705 -8724.24649 kin. ener. [Kcal/mol] : 0.10380 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-19070.659 E(kin)=870.089 temperature=49.812 | | Etotal =-19940.748 grad(E)=13.961 E(BOND)=1005.652 E(ANGL)=531.250 | | E(DIHE)=2841.897 E(IMPR)=127.731 E(VDW )=1631.782 E(ELEC)=-26145.268 | | E(HARM)=0.000 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=58.947 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19552.263 E(kin)=896.364 temperature=51.316 | | Etotal =-20448.626 grad(E)=11.326 E(BOND)=896.587 E(ANGL)=412.938 | | E(DIHE)=2830.848 E(IMPR)=93.898 E(VDW )=1699.343 E(ELEC)=-26449.406 | | E(HARM)=0.000 E(CDIH)=8.806 E(NCS )=0.000 E(NOE )=58.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19377.394 E(kin)=932.138 temperature=53.364 | | Etotal =-20309.532 grad(E)=11.895 E(BOND)=895.339 E(ANGL)=431.692 | | E(DIHE)=2840.766 E(IMPR)=104.755 E(VDW )=1634.166 E(ELEC)=-26284.638 | | E(HARM)=0.000 E(CDIH)=9.239 E(NCS )=0.000 E(NOE )=59.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.762 E(kin)=33.233 temperature=1.903 | | Etotal =122.468 grad(E)=0.526 E(BOND)=22.635 E(ANGL)=23.334 | | E(DIHE)=5.415 E(IMPR)=8.419 E(VDW )=35.906 E(ELEC)=105.336 | | E(HARM)=0.000 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=1.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19622.052 E(kin)=871.177 temperature=49.874 | | Etotal =-20493.228 grad(E)=11.002 E(BOND)=891.524 E(ANGL)=399.805 | | E(DIHE)=2835.602 E(IMPR)=94.098 E(VDW )=1748.492 E(ELEC)=-26523.182 | | E(HARM)=0.000 E(CDIH)=6.675 E(NCS )=0.000 E(NOE )=53.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19591.151 E(kin)=881.010 temperature=50.437 | | Etotal =-20472.161 grad(E)=11.243 E(BOND)=878.364 E(ANGL)=404.284 | | E(DIHE)=2834.296 E(IMPR)=97.189 E(VDW )=1739.302 E(ELEC)=-26490.627 | | E(HARM)=0.000 E(CDIH)=7.307 E(NCS )=0.000 E(NOE )=57.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.313 E(kin)=11.085 temperature=0.635 | | Etotal =25.453 grad(E)=0.184 E(BOND)=16.010 E(ANGL)=9.064 | | E(DIHE)=1.318 E(IMPR)=3.640 E(VDW )=21.418 E(ELEC)=42.686 | | E(HARM)=0.000 E(CDIH)=0.810 E(NCS )=0.000 E(NOE )=2.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19484.273 E(kin)=906.574 temperature=51.901 | | Etotal =-20390.847 grad(E)=11.569 E(BOND)=886.851 E(ANGL)=417.988 | | E(DIHE)=2837.531 E(IMPR)=100.972 E(VDW )=1686.734 E(ELEC)=-26387.632 | | E(HARM)=0.000 E(CDIH)=8.273 E(NCS )=0.000 E(NOE )=58.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.942 E(kin)=35.597 temperature=2.038 | | Etotal =120.147 grad(E)=0.511 E(BOND)=21.363 E(ANGL)=22.386 | | E(DIHE)=5.099 E(IMPR)=7.509 E(VDW )=60.310 E(ELEC)=130.640 | | E(HARM)=0.000 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=1.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19612.615 E(kin)=881.703 temperature=50.477 | | Etotal =-20494.318 grad(E)=11.074 E(BOND)=879.561 E(ANGL)=394.329 | | E(DIHE)=2836.270 E(IMPR)=91.321 E(VDW )=1697.241 E(ELEC)=-26460.014 | | E(HARM)=0.000 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=60.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19614.196 E(kin)=872.597 temperature=49.956 | | Etotal =-20486.793 grad(E)=11.172 E(BOND)=879.501 E(ANGL)=405.167 | | E(DIHE)=2837.316 E(IMPR)=94.388 E(VDW )=1729.454 E(ELEC)=-26496.876 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=58.272 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.240 E(kin)=7.266 temperature=0.416 | | Etotal =7.175 grad(E)=0.131 E(BOND)=15.801 E(ANGL)=8.581 | | E(DIHE)=3.411 E(IMPR)=3.572 E(VDW )=16.493 E(ELEC)=26.529 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=2.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19527.581 E(kin)=895.248 temperature=51.252 | | Etotal =-20422.829 grad(E)=11.437 E(BOND)=884.401 E(ANGL)=413.714 | | E(DIHE)=2837.459 E(IMPR)=98.777 E(VDW )=1700.974 E(ELEC)=-26424.047 | | E(HARM)=0.000 E(CDIH)=7.511 E(NCS )=0.000 E(NOE )=58.381 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.630 E(kin)=33.450 temperature=1.915 | | Etotal =108.103 grad(E)=0.464 E(BOND)=19.987 E(ANGL)=19.879 | | E(DIHE)=4.606 E(IMPR)=7.174 E(VDW )=54.047 E(ELEC)=119.434 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=1.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19583.566 E(kin)=860.050 temperature=49.237 | | Etotal =-20443.616 grad(E)=11.402 E(BOND)=887.830 E(ANGL)=424.731 | | E(DIHE)=2836.708 E(IMPR)=95.932 E(VDW )=1700.527 E(ELEC)=-26456.467 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=62.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19595.356 E(kin)=869.527 temperature=49.780 | | Etotal =-20464.883 grad(E)=11.234 E(BOND)=875.347 E(ANGL)=405.355 | | E(DIHE)=2837.574 E(IMPR)=96.186 E(VDW )=1688.090 E(ELEC)=-26431.041 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=57.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.565 E(kin)=6.602 temperature=0.378 | | Etotal =8.587 grad(E)=0.104 E(BOND)=16.184 E(ANGL)=7.319 | | E(DIHE)=2.795 E(IMPR)=3.400 E(VDW )=9.600 E(ELEC)=18.189 | | E(HARM)=0.000 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=2.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19544.524 E(kin)=888.818 temperature=50.884 | | Etotal =-20433.342 grad(E)=11.386 E(BOND)=882.138 E(ANGL)=411.625 | | E(DIHE)=2837.488 E(IMPR)=98.130 E(VDW )=1697.753 E(ELEC)=-26425.796 | | E(HARM)=0.000 E(CDIH)=7.138 E(NCS )=0.000 E(NOE )=58.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.809 E(kin)=31.211 temperature=1.787 | | Etotal =95.471 grad(E)=0.414 E(BOND)=19.505 E(ANGL)=17.968 | | E(DIHE)=4.227 E(IMPR)=6.538 E(VDW )=47.382 E(ELEC)=103.876 | | E(HARM)=0.000 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=2.175 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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 5860 SELRPN: 979 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 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 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 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 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 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 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 velocity [A/ps] : -0.01916 0.01355 0.00522 ang. mom. [amu A/ps] : 35101.91522 39361.36985 25505.14329 kin. ener. [Kcal/mol] : 0.20239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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)=-20010.554 E(kin)=433.062 temperature=24.793 | | Etotal =-20443.616 grad(E)=11.402 E(BOND)=887.830 E(ANGL)=424.731 | | E(DIHE)=2836.708 E(IMPR)=95.932 E(VDW )=1700.527 E(ELEC)=-26456.467 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=62.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20476.919 E(kin)=454.073 temperature=25.995 | | Etotal =-20930.992 grad(E)=8.011 E(BOND)=777.593 E(ANGL)=309.416 | | E(DIHE)=2833.436 E(IMPR)=78.082 E(VDW )=1722.806 E(ELEC)=-26715.679 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=58.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20310.914 E(kin)=493.644 temperature=28.261 | | Etotal =-20804.558 grad(E)=8.637 E(BOND)=788.764 E(ANGL)=333.452 | | E(DIHE)=2833.784 E(IMPR)=79.728 E(VDW )=1688.549 E(ELEC)=-26591.409 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=57.328 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.312 E(kin)=33.673 temperature=1.928 | | Etotal =114.191 grad(E)=0.719 E(BOND)=22.573 E(ANGL)=23.014 | | E(DIHE)=2.460 E(IMPR)=3.988 E(VDW )=20.746 E(ELEC)=86.177 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=1.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20539.559 E(kin)=437.907 temperature=25.070 | | Etotal =-20977.466 grad(E)=7.546 E(BOND)=783.612 E(ANGL)=300.938 | | E(DIHE)=2827.086 E(IMPR)=77.575 E(VDW )=1807.626 E(ELEC)=-26832.790 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=52.783 | | 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)=-20514.562 E(kin)=443.760 temperature=25.405 | | Etotal =-20958.322 grad(E)=7.797 E(BOND)=771.144 E(ANGL)=311.741 | | E(DIHE)=2828.931 E(IMPR)=74.885 E(VDW )=1766.689 E(ELEC)=-26773.838 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=56.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.163 E(kin)=9.610 temperature=0.550 | | Etotal =17.516 grad(E)=0.257 E(BOND)=13.800 E(ANGL)=7.301 | | E(DIHE)=2.271 E(IMPR)=2.081 E(VDW )=24.987 E(ELEC)=40.307 | | E(HARM)=0.000 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=1.727 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20412.738 E(kin)=468.702 temperature=26.833 | | Etotal =-20881.440 grad(E)=8.217 E(BOND)=779.954 E(ANGL)=322.596 | | E(DIHE)=2831.357 E(IMPR)=77.306 E(VDW )=1727.619 E(ELEC)=-26682.623 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=57.082 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.178 E(kin)=35.145 temperature=2.012 | | Etotal =112.179 grad(E)=0.684 E(BOND)=20.679 E(ANGL)=20.232 | | E(DIHE)=3.390 E(IMPR)=3.998 E(VDW )=45.320 E(ELEC)=113.338 | | E(HARM)=0.000 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=1.707 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20532.860 E(kin)=446.543 temperature=25.564 | | Etotal =-20979.403 grad(E)=7.688 E(BOND)=782.476 E(ANGL)=308.712 | | E(DIHE)=2829.302 E(IMPR)=74.296 E(VDW )=1779.772 E(ELEC)=-26816.936 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=56.632 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20538.986 E(kin)=436.243 temperature=24.975 | | Etotal =-20975.230 grad(E)=7.699 E(BOND)=769.669 E(ANGL)=307.161 | | E(DIHE)=2827.470 E(IMPR)=74.966 E(VDW )=1793.678 E(ELEC)=-26809.974 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=56.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.131 E(kin)=7.425 temperature=0.425 | | Etotal =8.138 grad(E)=0.124 E(BOND)=12.360 E(ANGL)=4.130 | | E(DIHE)=1.482 E(IMPR)=1.890 E(VDW )=7.544 E(ELEC)=15.092 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=2.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20454.821 E(kin)=457.882 temperature=26.214 | | Etotal =-20912.703 grad(E)=8.044 E(BOND)=776.526 E(ANGL)=317.451 | | E(DIHE)=2830.061 E(IMPR)=76.526 E(VDW )=1749.639 E(ELEC)=-26725.074 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=56.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.203 E(kin)=32.802 temperature=1.878 | | Etotal =101.815 grad(E)=0.614 E(BOND)=18.960 E(ANGL)=18.207 | | E(DIHE)=3.428 E(IMPR)=3.614 E(VDW )=48.559 E(ELEC)=110.651 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=1.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20511.871 E(kin)=427.623 temperature=24.481 | | Etotal =-20939.494 grad(E)=7.920 E(BOND)=785.157 E(ANGL)=319.107 | | E(DIHE)=2830.764 E(IMPR)=82.167 E(VDW )=1725.101 E(ELEC)=-26746.780 | | E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=58.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20526.497 E(kin)=433.703 temperature=24.829 | | Etotal =-20960.200 grad(E)=7.759 E(BOND)=766.661 E(ANGL)=310.815 | | E(DIHE)=2832.187 E(IMPR)=78.742 E(VDW )=1739.150 E(ELEC)=-26751.678 | | E(HARM)=0.000 E(CDIH)=7.105 E(NCS )=0.000 E(NOE )=56.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.705 E(kin)=5.248 temperature=0.300 | | Etotal =9.432 grad(E)=0.079 E(BOND)=11.740 E(ANGL)=3.950 | | E(DIHE)=0.977 E(IMPR)=2.923 E(VDW )=19.945 E(ELEC)=25.552 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=1.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20472.740 E(kin)=451.837 temperature=25.867 | | Etotal =-20924.577 grad(E)=7.973 E(BOND)=774.060 E(ANGL)=315.792 | | E(DIHE)=2830.593 E(IMPR)=77.080 E(VDW )=1747.016 E(ELEC)=-26731.725 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=56.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.836 E(kin)=30.389 temperature=1.740 | | Etotal =90.664 grad(E)=0.547 E(BOND)=17.953 E(ANGL)=16.149 | | E(DIHE)=3.147 E(IMPR)=3.585 E(VDW )=43.457 E(ELEC)=97.359 | | E(HARM)=0.000 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=1.744 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25999 -27.78995 -4.13687 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= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20939.494 grad(E)=7.920 E(BOND)=785.157 E(ANGL)=319.107 | | E(DIHE)=2830.764 E(IMPR)=82.167 E(VDW )=1725.101 E(ELEC)=-26746.780 | | E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=58.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20947.293 grad(E)=7.679 E(BOND)=781.283 E(ANGL)=315.679 | | E(DIHE)=2830.756 E(IMPR)=81.517 E(VDW )=1725.019 E(ELEC)=-26746.524 | | E(HARM)=0.000 E(CDIH)=6.150 E(NCS )=0.000 E(NOE )=58.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21006.590 grad(E)=5.676 E(BOND)=750.539 E(ANGL)=289.973 | | E(DIHE)=2830.720 E(IMPR)=77.151 E(VDW )=1724.355 E(ELEC)=-26744.218 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=58.802 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21069.070 grad(E)=4.593 E(BOND)=705.919 E(ANGL)=266.252 | | E(DIHE)=2830.932 E(IMPR)=77.976 E(VDW )=1723.283 E(ELEC)=-26738.395 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=58.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21085.661 grad(E)=7.340 E(BOND)=679.728 E(ANGL)=261.131 | | E(DIHE)=2830.810 E(IMPR)=92.784 E(VDW )=1721.396 E(ELEC)=-26736.391 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=58.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21095.976 grad(E)=4.182 E(BOND)=687.160 E(ANGL)=262.281 | | E(DIHE)=2830.821 E(IMPR)=73.956 E(VDW )=1722.062 E(ELEC)=-26737.158 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=58.743 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21127.314 grad(E)=2.361 E(BOND)=671.996 E(ANGL)=254.644 | | E(DIHE)=2830.918 E(IMPR)=67.617 E(VDW )=1720.243 E(ELEC)=-26737.487 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=58.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21133.452 grad(E)=2.764 E(BOND)=668.745 E(ANGL)=252.518 | | E(DIHE)=2831.068 E(IMPR)=68.069 E(VDW )=1719.160 E(ELEC)=-26737.712 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=58.689 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21143.532 grad(E)=3.924 E(BOND)=664.075 E(ANGL)=248.034 | | E(DIHE)=2831.136 E(IMPR)=71.005 E(VDW )=1717.143 E(ELEC)=-26739.465 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=58.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21145.276 grad(E)=2.730 E(BOND)=664.756 E(ANGL)=248.872 | | E(DIHE)=2831.091 E(IMPR)=66.726 E(VDW )=1717.678 E(ELEC)=-26738.977 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=58.536 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21159.389 grad(E)=2.289 E(BOND)=660.438 E(ANGL)=244.613 | | E(DIHE)=2831.097 E(IMPR)=65.556 E(VDW )=1715.656 E(ELEC)=-26741.126 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=58.267 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21160.127 grad(E)=2.839 E(BOND)=660.002 E(ANGL)=243.859 | | E(DIHE)=2831.118 E(IMPR)=67.191 E(VDW )=1715.112 E(ELEC)=-26741.742 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=58.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21177.312 grad(E)=2.186 E(BOND)=657.502 E(ANGL)=239.612 | | E(DIHE)=2831.047 E(IMPR)=64.419 E(VDW )=1711.993 E(ELEC)=-26745.787 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=57.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21177.748 grad(E)=2.539 E(BOND)=657.746 E(ANGL)=239.272 | | E(DIHE)=2831.057 E(IMPR)=65.421 E(VDW )=1711.462 E(ELEC)=-26746.537 | | E(HARM)=0.000 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=57.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21189.634 grad(E)=2.796 E(BOND)=656.941 E(ANGL)=237.447 | | E(DIHE)=2830.870 E(IMPR)=66.462 E(VDW )=1708.351 E(ELEC)=-26753.012 | | E(HARM)=0.000 E(CDIH)=5.918 E(NCS )=0.000 E(NOE )=57.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21189.935 grad(E)=2.392 E(BOND)=656.657 E(ANGL)=237.450 | | E(DIHE)=2830.886 E(IMPR)=65.099 E(VDW )=1708.741 E(ELEC)=-26752.137 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=57.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21204.419 grad(E)=1.821 E(BOND)=657.053 E(ANGL)=236.093 | | E(DIHE)=2830.777 E(IMPR)=62.748 E(VDW )=1706.464 E(ELEC)=-26760.565 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=57.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21206.312 grad(E)=2.469 E(BOND)=658.972 E(ANGL)=236.391 | | E(DIHE)=2830.783 E(IMPR)=64.121 E(VDW )=1705.451 E(ELEC)=-26764.882 | | E(HARM)=0.000 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=57.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21220.869 grad(E)=3.339 E(BOND)=662.021 E(ANGL)=235.447 | | E(DIHE)=2830.919 E(IMPR)=66.857 E(VDW )=1703.424 E(ELEC)=-26782.041 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=56.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21221.051 grad(E)=2.996 E(BOND)=661.364 E(ANGL)=235.254 | | E(DIHE)=2830.898 E(IMPR)=65.664 E(VDW )=1703.577 E(ELEC)=-26780.333 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=56.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21231.482 grad(E)=2.984 E(BOND)=666.528 E(ANGL)=236.068 | | E(DIHE)=2831.132 E(IMPR)=65.952 E(VDW )=1702.913 E(ELEC)=-26796.336 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=56.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21232.454 grad(E)=2.210 E(BOND)=664.686 E(ANGL)=235.483 | | E(DIHE)=2831.063 E(IMPR)=63.762 E(VDW )=1702.978 E(ELEC)=-26792.731 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=56.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-21241.896 grad(E)=1.419 E(BOND)=664.965 E(ANGL)=233.577 | | E(DIHE)=2831.089 E(IMPR)=62.270 E(VDW )=1702.819 E(ELEC)=-26798.605 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=55.981 | | 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= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-21245.423 grad(E)=1.728 E(BOND)=667.736 E(ANGL)=232.699 | | E(DIHE)=2831.158 E(IMPR)=63.378 E(VDW )=1702.876 E(ELEC)=-26804.974 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=55.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-21251.312 grad(E)=2.452 E(BOND)=668.798 E(ANGL)=230.293 | | E(DIHE)=2831.028 E(IMPR)=64.372 E(VDW )=1703.060 E(ELEC)=-26810.406 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=55.564 | | 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-21251.729 grad(E)=1.919 E(BOND)=668.238 E(ANGL)=230.577 | | E(DIHE)=2831.049 E(IMPR)=63.146 E(VDW )=1702.991 E(ELEC)=-26809.299 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=55.605 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21258.244 grad(E)=1.801 E(BOND)=668.134 E(ANGL)=228.973 | | E(DIHE)=2831.000 E(IMPR)=62.377 E(VDW )=1703.258 E(ELEC)=-26813.512 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=55.470 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21258.251 grad(E)=1.861 E(BOND)=668.172 E(ANGL)=228.944 | | E(DIHE)=2830.999 E(IMPR)=62.493 E(VDW )=1703.271 E(ELEC)=-26813.656 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=55.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21267.025 grad(E)=1.300 E(BOND)=666.870 E(ANGL)=228.127 | | E(DIHE)=2831.005 E(IMPR)=60.746 E(VDW )=1703.753 E(ELEC)=-26818.986 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=55.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-21269.028 grad(E)=1.795 E(BOND)=667.151 E(ANGL)=228.493 | | E(DIHE)=2831.044 E(IMPR)=61.534 E(VDW )=1704.302 E(ELEC)=-26823.007 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=55.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-21276.766 grad(E)=2.404 E(BOND)=665.298 E(ANGL)=228.531 | | E(DIHE)=2831.025 E(IMPR)=63.136 E(VDW )=1705.656 E(ELEC)=-26831.511 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=55.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-21277.192 grad(E)=1.928 E(BOND)=665.106 E(ANGL)=228.240 | | E(DIHE)=2831.016 E(IMPR)=61.879 E(VDW )=1705.346 E(ELEC)=-26829.934 | | E(HARM)=0.000 E(CDIH)=5.918 E(NCS )=0.000 E(NOE )=55.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21277.753 grad(E)=3.324 E(BOND)=665.166 E(ANGL)=228.523 | | E(DIHE)=2830.981 E(IMPR)=65.751 E(VDW )=1706.450 E(ELEC)=-26835.634 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=55.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21281.419 grad(E)=1.450 E(BOND)=664.474 E(ANGL)=228.042 | | E(DIHE)=2830.989 E(IMPR)=61.053 E(VDW )=1705.852 E(ELEC)=-26832.892 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=55.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-21285.203 grad(E)=1.019 E(BOND)=663.367 E(ANGL)=227.260 | | E(DIHE)=2830.927 E(IMPR)=60.053 E(VDW )=1706.025 E(ELEC)=-26833.956 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=55.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-21287.120 grad(E)=1.370 E(BOND)=662.779 E(ANGL)=226.842 | | E(DIHE)=2830.865 E(IMPR)=60.238 E(VDW )=1706.346 E(ELEC)=-26835.415 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=55.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-21293.090 grad(E)=1.525 E(BOND)=661.550 E(ANGL)=225.721 | | E(DIHE)=2830.510 E(IMPR)=60.278 E(VDW )=1707.299 E(ELEC)=-26839.805 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=55.386 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21293.280 grad(E)=1.826 E(BOND)=661.536 E(ANGL)=225.669 | | E(DIHE)=2830.444 E(IMPR)=60.880 E(VDW )=1707.534 E(ELEC)=-26840.735 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=55.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21298.896 grad(E)=1.642 E(BOND)=662.409 E(ANGL)=226.281 | | E(DIHE)=2830.069 E(IMPR)=60.317 E(VDW )=1709.089 E(ELEC)=-26848.581 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=55.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21298.941 grad(E)=1.501 E(BOND)=662.236 E(ANGL)=226.164 | | E(DIHE)=2830.097 E(IMPR)=60.055 E(VDW )=1708.948 E(ELEC)=-26847.946 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=55.515 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21303.637 grad(E)=1.326 E(BOND)=663.286 E(ANGL)=226.601 | | E(DIHE)=2829.946 E(IMPR)=59.823 E(VDW )=1709.831 E(ELEC)=-26854.629 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=55.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21303.900 grad(E)=1.663 E(BOND)=663.861 E(ANGL)=226.891 | | E(DIHE)=2829.911 E(IMPR)=60.421 E(VDW )=1710.126 E(ELEC)=-26856.621 | | E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=55.654 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21308.288 grad(E)=1.574 E(BOND)=666.384 E(ANGL)=227.542 | | E(DIHE)=2829.715 E(IMPR)=60.182 E(VDW )=1711.508 E(ELEC)=-26865.153 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=55.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21308.347 grad(E)=1.402 E(BOND)=666.011 E(ANGL)=227.408 | | E(DIHE)=2829.733 E(IMPR)=59.894 E(VDW )=1711.353 E(ELEC)=-26864.275 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=55.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21312.488 grad(E)=1.084 E(BOND)=666.225 E(ANGL)=226.207 | | E(DIHE)=2829.624 E(IMPR)=59.655 E(VDW )=1712.385 E(ELEC)=-26868.188 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=55.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21312.917 grad(E)=1.436 E(BOND)=666.671 E(ANGL)=225.892 | | E(DIHE)=2829.594 E(IMPR)=60.306 E(VDW )=1712.879 E(ELEC)=-26869.905 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=55.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21315.874 grad(E)=1.936 E(BOND)=667.707 E(ANGL)=224.358 | | E(DIHE)=2829.588 E(IMPR)=61.070 E(VDW )=1714.594 E(ELEC)=-26875.039 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=56.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-21316.295 grad(E)=1.382 E(BOND)=667.199 E(ANGL)=224.622 | | E(DIHE)=2829.585 E(IMPR)=60.095 E(VDW )=1714.121 E(ELEC)=-26873.706 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=56.039 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21319.835 grad(E)=1.001 E(BOND)=667.988 E(ANGL)=224.052 | | E(DIHE)=2829.604 E(IMPR)=59.173 E(VDW )=1715.336 E(ELEC)=-26877.918 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=56.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21319.896 grad(E)=1.132 E(BOND)=668.212 E(ANGL)=224.028 | | E(DIHE)=2829.614 E(IMPR)=59.312 E(VDW )=1715.530 E(ELEC)=-26878.547 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=56.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21323.487 grad(E)=0.812 E(BOND)=668.582 E(ANGL)=224.131 | | E(DIHE)=2829.413 E(IMPR)=58.583 E(VDW )=1716.594 E(ELEC)=-26882.831 | | E(HARM)=0.000 E(CDIH)=5.865 E(NCS )=0.000 E(NOE )=56.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-21324.596 grad(E)=1.160 E(BOND)=669.706 E(ANGL)=224.764 | | E(DIHE)=2829.260 E(IMPR)=58.710 E(VDW )=1717.677 E(ELEC)=-26886.860 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=56.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0004 ----------------------- | Etotal =-21328.356 grad(E)=1.871 E(BOND)=668.048 E(ANGL)=224.291 | | E(DIHE)=2828.950 E(IMPR)=59.843 E(VDW )=1720.053 E(ELEC)=-26891.625 | | E(HARM)=0.000 E(CDIH)=5.864 E(NCS )=0.000 E(NOE )=56.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-21328.513 grad(E)=1.547 E(BOND)=668.128 E(ANGL)=224.242 | | E(DIHE)=2828.996 E(IMPR)=59.238 E(VDW )=1719.632 E(ELEC)=-26890.835 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=56.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21331.084 grad(E)=1.568 E(BOND)=666.672 E(ANGL)=223.900 | | E(DIHE)=2828.801 E(IMPR)=59.279 E(VDW )=1721.820 E(ELEC)=-26893.544 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=56.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21331.428 grad(E)=1.099 E(BOND)=666.854 E(ANGL)=223.868 | | E(DIHE)=2828.846 E(IMPR)=58.615 E(VDW )=1721.237 E(ELEC)=-26892.855 | | E(HARM)=0.000 E(CDIH)=5.824 E(NCS )=0.000 E(NOE )=56.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-21333.705 grad(E)=0.763 E(BOND)=665.566 E(ANGL)=223.292 | | E(DIHE)=2828.767 E(IMPR)=58.292 E(VDW )=1722.101 E(ELEC)=-26893.640 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=56.129 | | 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= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-21334.664 grad(E)=1.040 E(BOND)=664.550 E(ANGL)=222.935 | | E(DIHE)=2828.689 E(IMPR)=58.729 E(VDW )=1723.180 E(ELEC)=-26894.571 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=56.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21336.251 grad(E)=1.636 E(BOND)=664.300 E(ANGL)=222.933 | | E(DIHE)=2828.387 E(IMPR)=59.675 E(VDW )=1724.997 E(ELEC)=-26898.279 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=55.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-21336.657 grad(E)=1.081 E(BOND)=664.209 E(ANGL)=222.825 | | E(DIHE)=2828.476 E(IMPR)=58.787 E(VDW )=1724.416 E(ELEC)=-26897.128 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=55.980 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21338.719 grad(E)=0.937 E(BOND)=664.672 E(ANGL)=223.118 | | E(DIHE)=2828.258 E(IMPR)=58.783 E(VDW )=1725.633 E(ELEC)=-26900.920 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=55.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21338.721 grad(E)=0.970 E(BOND)=664.702 E(ANGL)=223.138 | | E(DIHE)=2828.251 E(IMPR)=58.828 E(VDW )=1725.678 E(ELEC)=-26901.055 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=55.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21341.149 grad(E)=0.692 E(BOND)=665.005 E(ANGL)=223.213 | | E(DIHE)=2828.246 E(IMPR)=58.337 E(VDW )=1726.651 E(ELEC)=-26904.339 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=55.856 | | 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= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-21341.799 grad(E)=0.979 E(BOND)=665.699 E(ANGL)=223.585 | | E(DIHE)=2828.258 E(IMPR)=58.508 E(VDW )=1727.523 E(ELEC)=-26907.127 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=55.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0004 ----------------------- | Etotal =-21343.653 grad(E)=1.647 E(BOND)=665.674 E(ANGL)=222.592 | | E(DIHE)=2828.150 E(IMPR)=59.674 E(VDW )=1729.766 E(ELEC)=-26911.217 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=55.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-21344.001 grad(E)=1.146 E(BOND)=665.497 E(ANGL)=222.746 | | E(DIHE)=2828.175 E(IMPR)=58.817 E(VDW )=1729.107 E(ELEC)=-26910.057 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=55.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21345.960 grad(E)=1.051 E(BOND)=665.643 E(ANGL)=221.793 | | E(DIHE)=2828.077 E(IMPR)=58.907 E(VDW )=1730.800 E(ELEC)=-26912.875 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=55.884 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21345.984 grad(E)=0.940 E(BOND)=665.579 E(ANGL)=221.855 | | E(DIHE)=2828.085 E(IMPR)=58.769 E(VDW )=1730.627 E(ELEC)=-26912.595 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=55.880 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21347.685 grad(E)=0.800 E(BOND)=666.097 E(ANGL)=221.533 | | E(DIHE)=2828.011 E(IMPR)=58.564 E(VDW )=1731.737 E(ELEC)=-26915.300 | | E(HARM)=0.000 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=55.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21347.827 grad(E)=1.046 E(BOND)=666.400 E(ANGL)=221.467 | | E(DIHE)=2827.985 E(IMPR)=58.813 E(VDW )=1732.175 E(ELEC)=-26916.338 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=55.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21350.003 grad(E)=0.772 E(BOND)=667.895 E(ANGL)=221.627 | | E(DIHE)=2827.836 E(IMPR)=58.207 E(VDW )=1733.844 E(ELEC)=-26921.065 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=55.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21350.077 grad(E)=0.913 E(BOND)=668.330 E(ANGL)=221.730 | | E(DIHE)=2827.806 E(IMPR)=58.286 E(VDW )=1734.224 E(ELEC)=-26922.106 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=55.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21352.284 grad(E)=0.724 E(BOND)=669.068 E(ANGL)=221.680 | | E(DIHE)=2827.590 E(IMPR)=58.002 E(VDW )=1735.969 E(ELEC)=-26926.208 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=55.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21352.482 grad(E)=0.947 E(BOND)=669.558 E(ANGL)=221.778 | | E(DIHE)=2827.511 E(IMPR)=58.227 E(VDW )=1736.695 E(ELEC)=-26927.858 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=55.817 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21353.828 grad(E)=1.479 E(BOND)=669.414 E(ANGL)=221.285 | | E(DIHE)=2827.285 E(IMPR)=58.909 E(VDW )=1739.255 E(ELEC)=-26931.487 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=55.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-21354.152 grad(E)=0.984 E(BOND)=669.318 E(ANGL)=221.338 | | E(DIHE)=2827.349 E(IMPR)=58.231 E(VDW )=1738.455 E(ELEC)=-26930.380 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=55.810 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21355.949 grad(E)=0.789 E(BOND)=668.615 E(ANGL)=220.566 | | E(DIHE)=2827.341 E(IMPR)=58.169 E(VDW )=1740.236 E(ELEC)=-26932.304 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=55.804 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21355.959 grad(E)=0.849 E(BOND)=668.587 E(ANGL)=220.523 | | E(DIHE)=2827.342 E(IMPR)=58.244 E(VDW )=1740.386 E(ELEC)=-26932.461 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=55.804 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21357.724 grad(E)=0.677 E(BOND)=667.838 E(ANGL)=220.234 | | E(DIHE)=2827.377 E(IMPR)=57.921 E(VDW )=1741.944 E(ELEC)=-26934.416 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=55.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21357.909 grad(E)=0.902 E(BOND)=667.676 E(ANGL)=220.221 | | E(DIHE)=2827.400 E(IMPR)=58.058 E(VDW )=1742.654 E(ELEC)=-26935.282 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=55.809 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21358.435 grad(E)=1.617 E(BOND)=667.251 E(ANGL)=220.726 | | E(DIHE)=2827.398 E(IMPR)=58.813 E(VDW )=1745.134 E(ELEC)=-26939.181 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=55.856 | | 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= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21359.036 grad(E)=0.852 E(BOND)=667.314 E(ANGL)=220.428 | | E(DIHE)=2827.396 E(IMPR)=57.895 E(VDW )=1744.073 E(ELEC)=-26937.538 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=55.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21360.451 grad(E)=0.550 E(BOND)=667.126 E(ANGL)=220.736 | | E(DIHE)=2827.374 E(IMPR)=57.596 E(VDW )=1745.398 E(ELEC)=-26940.123 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=55.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21360.752 grad(E)=0.717 E(BOND)=667.212 E(ANGL)=221.107 | | E(DIHE)=2827.366 E(IMPR)=57.690 E(VDW )=1746.373 E(ELEC)=-26941.984 | | E(HARM)=0.000 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=55.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21362.257 grad(E)=0.708 E(BOND)=666.776 E(ANGL)=220.809 | | E(DIHE)=2827.467 E(IMPR)=57.530 E(VDW )=1748.049 E(ELEC)=-26944.385 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=55.999 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21362.346 grad(E)=0.899 E(BOND)=666.746 E(ANGL)=220.780 | | E(DIHE)=2827.501 E(IMPR)=57.671 E(VDW )=1748.575 E(ELEC)=-26945.122 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=56.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21363.486 grad(E)=1.058 E(BOND)=666.270 E(ANGL)=220.325 | | E(DIHE)=2827.515 E(IMPR)=57.700 E(VDW )=1750.990 E(ELEC)=-26947.859 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=56.138 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21363.587 grad(E)=0.798 E(BOND)=666.314 E(ANGL)=220.380 | | E(DIHE)=2827.510 E(IMPR)=57.461 E(VDW )=1750.449 E(ELEC)=-26947.255 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=56.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21364.995 grad(E)=0.545 E(BOND)=666.206 E(ANGL)=220.047 | | E(DIHE)=2827.416 E(IMPR)=57.288 E(VDW )=1752.009 E(ELEC)=-26949.569 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=56.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21365.356 grad(E)=0.741 E(BOND)=666.347 E(ANGL)=219.930 | | E(DIHE)=2827.347 E(IMPR)=57.509 E(VDW )=1753.321 E(ELEC)=-26951.473 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=56.224 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21366.690 grad(E)=0.972 E(BOND)=667.793 E(ANGL)=220.178 | | E(DIHE)=2827.301 E(IMPR)=57.677 E(VDW )=1755.699 E(ELEC)=-26957.021 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=56.285 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21366.713 grad(E)=0.857 E(BOND)=667.589 E(ANGL)=220.121 | | E(DIHE)=2827.305 E(IMPR)=57.559 E(VDW )=1755.424 E(ELEC)=-26956.389 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=56.277 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21367.558 grad(E)=1.086 E(BOND)=669.236 E(ANGL)=220.245 | | E(DIHE)=2827.324 E(IMPR)=57.891 E(VDW )=1757.472 E(ELEC)=-26961.383 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=56.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21367.698 grad(E)=0.753 E(BOND)=668.726 E(ANGL)=220.171 | | E(DIHE)=2827.317 E(IMPR)=57.539 E(VDW )=1756.904 E(ELEC)=-26960.016 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=56.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21368.833 grad(E)=0.511 E(BOND)=669.250 E(ANGL)=219.800 | | E(DIHE)=2827.307 E(IMPR)=57.384 E(VDW )=1758.079 E(ELEC)=-26962.283 | | E(HARM)=0.000 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=56.282 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21369.203 grad(E)=0.687 E(BOND)=669.997 E(ANGL)=219.568 | | E(DIHE)=2827.304 E(IMPR)=57.574 E(VDW )=1759.256 E(ELEC)=-26964.510 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=56.271 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21370.629 grad(E)=0.730 E(BOND)=669.872 E(ANGL)=218.934 | | E(DIHE)=2827.145 E(IMPR)=57.585 E(VDW )=1761.289 E(ELEC)=-26967.017 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=56.207 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21370.655 grad(E)=0.836 E(BOND)=669.903 E(ANGL)=218.869 | | E(DIHE)=2827.122 E(IMPR)=57.687 E(VDW )=1761.609 E(ELEC)=-26967.404 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=56.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21371.783 grad(E)=0.966 E(BOND)=670.102 E(ANGL)=218.906 | | E(DIHE)=2826.921 E(IMPR)=57.753 E(VDW )=1763.981 E(ELEC)=-26970.876 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=56.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21371.842 grad(E)=0.775 E(BOND)=670.018 E(ANGL)=218.868 | | E(DIHE)=2826.956 E(IMPR)=57.565 E(VDW )=1763.542 E(ELEC)=-26970.243 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=56.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21373.189 grad(E)=0.590 E(BOND)=670.365 E(ANGL)=219.287 | | E(DIHE)=2826.828 E(IMPR)=57.386 E(VDW )=1765.184 E(ELEC)=-26973.529 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=56.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21373.342 grad(E)=0.786 E(BOND)=670.657 E(ANGL)=219.571 | | E(DIHE)=2826.773 E(IMPR)=57.539 E(VDW )=1765.968 E(ELEC)=-26975.069 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=55.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21374.175 grad(E)=1.098 E(BOND)=671.002 E(ANGL)=220.061 | | E(DIHE)=2826.720 E(IMPR)=57.898 E(VDW )=1768.439 E(ELEC)=-26979.380 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=55.859 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21374.380 grad(E)=0.720 E(BOND)=670.815 E(ANGL)=219.854 | | E(DIHE)=2826.734 E(IMPR)=57.478 E(VDW )=1767.670 E(ELEC)=-26978.056 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=55.898 | | E(COUP)=0.000 E(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 =-21375.486 grad(E)=0.544 E(BOND)=670.346 E(ANGL)=219.683 | | E(DIHE)=2826.722 E(IMPR)=57.190 E(VDW )=1769.136 E(ELEC)=-26979.699 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=55.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21375.584 grad(E)=0.702 E(BOND)=670.256 E(ANGL)=219.673 | | E(DIHE)=2826.721 E(IMPR)=57.246 E(VDW )=1769.726 E(ELEC)=-26980.350 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=55.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21376.334 grad(E)=1.063 E(BOND)=669.124 E(ANGL)=219.368 | | E(DIHE)=2826.654 E(IMPR)=57.325 E(VDW )=1771.609 E(ELEC)=-26981.628 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=55.801 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-21376.438 grad(E)=0.767 E(BOND)=669.370 E(ANGL)=219.414 | | E(DIHE)=2826.669 E(IMPR)=57.096 E(VDW )=1771.117 E(ELEC)=-26981.299 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=55.805 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21377.491 grad(E)=0.541 E(BOND)=668.564 E(ANGL)=219.304 | | E(DIHE)=2826.569 E(IMPR)=56.757 E(VDW )=1772.496 E(ELEC)=-26982.408 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=55.832 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21377.551 grad(E)=0.666 E(BOND)=668.383 E(ANGL)=219.314 | | E(DIHE)=2826.541 E(IMPR)=56.796 E(VDW )=1772.919 E(ELEC)=-26982.741 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=55.840 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21378.678 grad(E)=0.469 E(BOND)=668.442 E(ANGL)=219.427 | | E(DIHE)=2826.404 E(IMPR)=56.635 E(VDW )=1774.245 E(ELEC)=-26985.059 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=55.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21378.835 grad(E)=0.625 E(BOND)=668.601 E(ANGL)=219.570 | | E(DIHE)=2826.338 E(IMPR)=56.759 E(VDW )=1774.967 E(ELEC)=-26986.298 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=55.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-21380.101 grad(E)=0.684 E(BOND)=669.367 E(ANGL)=219.619 | | E(DIHE)=2826.377 E(IMPR)=56.733 E(VDW )=1776.788 E(ELEC)=-26990.257 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=55.952 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21380.120 grad(E)=0.771 E(BOND)=669.516 E(ANGL)=219.655 | | E(DIHE)=2826.383 E(IMPR)=56.798 E(VDW )=1777.038 E(ELEC)=-26990.789 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=55.957 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21380.539 grad(E)=1.246 E(BOND)=670.247 E(ANGL)=219.550 | | E(DIHE)=2826.381 E(IMPR)=57.337 E(VDW )=1779.087 E(ELEC)=-26994.447 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=55.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21380.887 grad(E)=0.678 E(BOND)=669.884 E(ANGL)=219.545 | | E(DIHE)=2826.379 E(IMPR)=56.734 E(VDW )=1778.255 E(ELEC)=-26992.978 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=55.971 | | 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= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-21381.799 grad(E)=0.467 E(BOND)=669.756 E(ANGL)=219.173 | | E(DIHE)=2826.309 E(IMPR)=56.667 E(VDW )=1779.150 E(ELEC)=-26994.125 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=55.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-21382.160 grad(E)=0.632 E(BOND)=669.841 E(ANGL)=218.902 | | E(DIHE)=2826.236 E(IMPR)=56.840 E(VDW )=1780.187 E(ELEC)=-26995.425 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=55.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21382.809 grad(E)=1.099 E(BOND)=670.551 E(ANGL)=218.777 | | E(DIHE)=2826.184 E(IMPR)=57.355 E(VDW )=1781.758 E(ELEC)=-26998.630 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=55.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-21382.939 grad(E)=0.760 E(BOND)=670.291 E(ANGL)=218.781 | | E(DIHE)=2826.198 E(IMPR)=56.986 E(VDW )=1781.298 E(ELEC)=-26997.704 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=55.925 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21383.944 grad(E)=0.487 E(BOND)=670.950 E(ANGL)=218.937 | | E(DIHE)=2826.190 E(IMPR)=56.773 E(VDW )=1782.428 E(ELEC)=-27000.404 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=55.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21384.037 grad(E)=0.613 E(BOND)=671.310 E(ANGL)=219.057 | | E(DIHE)=2826.190 E(IMPR)=56.839 E(VDW )=1782.898 E(ELEC)=-27001.507 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=55.856 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21385.062 grad(E)=0.443 E(BOND)=671.493 E(ANGL)=219.216 | | E(DIHE)=2826.159 E(IMPR)=56.743 E(VDW )=1784.030 E(ELEC)=-27003.860 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=55.818 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-21385.328 grad(E)=0.628 E(BOND)=671.821 E(ANGL)=219.470 | | E(DIHE)=2826.140 E(IMPR)=56.914 E(VDW )=1784.985 E(ELEC)=-27005.804 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=55.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0004 ----------------------- | Etotal =-21386.343 grad(E)=0.819 E(BOND)=671.258 E(ANGL)=219.453 | | E(DIHE)=2826.289 E(IMPR)=56.830 E(VDW )=1786.956 E(ELEC)=-27008.198 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=55.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21386.391 grad(E)=0.667 E(BOND)=671.296 E(ANGL)=219.416 | | E(DIHE)=2826.260 E(IMPR)=56.733 E(VDW )=1786.604 E(ELEC)=-27007.779 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=55.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-21386.788 grad(E)=1.128 E(BOND)=670.386 E(ANGL)=219.143 | | E(DIHE)=2826.407 E(IMPR)=57.060 E(VDW )=1788.197 E(ELEC)=-27009.028 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=55.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21387.045 grad(E)=0.643 E(BOND)=670.673 E(ANGL)=219.205 | | E(DIHE)=2826.348 E(IMPR)=56.644 E(VDW )=1787.578 E(ELEC)=-27008.550 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=55.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21387.865 grad(E)=0.446 E(BOND)=670.167 E(ANGL)=218.954 | | E(DIHE)=2826.415 E(IMPR)=56.536 E(VDW )=1788.472 E(ELEC)=-27009.483 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=55.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21387.990 grad(E)=0.594 E(BOND)=669.983 E(ANGL)=218.877 | | E(DIHE)=2826.457 E(IMPR)=56.630 E(VDW )=1788.988 E(ELEC)=-27010.009 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=55.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21388.612 grad(E)=0.803 E(BOND)=670.020 E(ANGL)=219.079 | | E(DIHE)=2826.467 E(IMPR)=56.764 E(VDW )=1790.315 E(ELEC)=-27012.405 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=55.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21388.644 grad(E)=0.650 E(BOND)=669.986 E(ANGL)=219.024 | | E(DIHE)=2826.464 E(IMPR)=56.644 E(VDW )=1790.072 E(ELEC)=-27011.972 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=55.884 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21389.466 grad(E)=0.454 E(BOND)=670.123 E(ANGL)=219.286 | | E(DIHE)=2826.399 E(IMPR)=56.464 E(VDW )=1791.174 E(ELEC)=-27014.119 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=55.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21389.524 grad(E)=0.570 E(BOND)=670.235 E(ANGL)=219.420 | | E(DIHE)=2826.379 E(IMPR)=56.506 E(VDW )=1791.558 E(ELEC)=-27014.856 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=55.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21390.316 grad(E)=0.558 E(BOND)=670.146 E(ANGL)=219.172 | | E(DIHE)=2826.264 E(IMPR)=56.607 E(VDW )=1792.662 E(ELEC)=-27016.414 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=55.920 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21390.347 grad(E)=0.677 E(BOND)=670.162 E(ANGL)=219.135 | | E(DIHE)=2826.238 E(IMPR)=56.723 E(VDW )=1792.931 E(ELEC)=-27016.788 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=55.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21391.182 grad(E)=0.549 E(BOND)=670.015 E(ANGL)=218.629 | | E(DIHE)=2826.103 E(IMPR)=56.671 E(VDW )=1794.294 E(ELEC)=-27018.134 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=55.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21391.183 grad(E)=0.558 E(BOND)=670.016 E(ANGL)=218.623 | | E(DIHE)=2826.101 E(IMPR)=56.677 E(VDW )=1794.315 E(ELEC)=-27018.154 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=55.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21391.951 grad(E)=0.475 E(BOND)=669.924 E(ANGL)=218.367 | | E(DIHE)=2826.103 E(IMPR)=56.521 E(VDW )=1795.269 E(ELEC)=-27019.332 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=55.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21392.055 grad(E)=0.662 E(BOND)=669.958 E(ANGL)=218.284 | | E(DIHE)=2826.108 E(IMPR)=56.590 E(VDW )=1795.777 E(ELEC)=-27019.951 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=55.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21392.589 grad(E)=0.862 E(BOND)=670.938 E(ANGL)=218.605 | | E(DIHE)=2826.076 E(IMPR)=56.610 E(VDW )=1797.263 E(ELEC)=-27023.145 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=55.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21392.683 grad(E)=0.597 E(BOND)=670.620 E(ANGL)=218.484 | | E(DIHE)=2826.084 E(IMPR)=56.445 E(VDW )=1796.844 E(ELEC)=-27022.254 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=55.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21393.362 grad(E)=0.426 E(BOND)=671.447 E(ANGL)=218.830 | | E(DIHE)=2825.997 E(IMPR)=56.380 E(VDW )=1797.705 E(ELEC)=-27024.722 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=55.710 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21393.431 grad(E)=0.554 E(BOND)=671.863 E(ANGL)=219.014 | | E(DIHE)=2825.962 E(IMPR)=56.482 E(VDW )=1798.087 E(ELEC)=-27025.801 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=55.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21394.167 grad(E)=0.533 E(BOND)=672.577 E(ANGL)=219.189 | | E(DIHE)=2825.891 E(IMPR)=56.469 E(VDW )=1799.123 E(ELEC)=-27028.298 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=55.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21394.185 grad(E)=0.622 E(BOND)=672.742 E(ANGL)=219.242 | | E(DIHE)=2825.879 E(IMPR)=56.527 E(VDW )=1799.317 E(ELEC)=-27028.760 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=55.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21394.712 grad(E)=0.733 E(BOND)=672.929 E(ANGL)=219.012 | | E(DIHE)=2825.913 E(IMPR)=56.687 E(VDW )=1800.459 E(ELEC)=-27030.564 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=55.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21394.765 grad(E)=0.547 E(BOND)=672.856 E(ANGL)=219.045 | | E(DIHE)=2825.904 E(IMPR)=56.530 E(VDW )=1800.191 E(ELEC)=-27030.147 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=55.533 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21395.436 grad(E)=0.364 E(BOND)=672.361 E(ANGL)=218.662 | | E(DIHE)=2825.966 E(IMPR)=56.420 E(VDW )=1800.800 E(ELEC)=-27030.543 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=55.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-21395.639 grad(E)=0.480 E(BOND)=672.057 E(ANGL)=218.409 | | E(DIHE)=2826.029 E(IMPR)=56.450 E(VDW )=1801.377 E(ELEC)=-27030.908 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=55.513 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21396.398 grad(E)=0.530 E(BOND)=672.032 E(ANGL)=218.462 | | E(DIHE)=2825.880 E(IMPR)=56.657 E(VDW )=1802.327 E(ELEC)=-27032.686 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=55.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21396.414 grad(E)=0.612 E(BOND)=672.063 E(ANGL)=218.494 | | E(DIHE)=2825.857 E(IMPR)=56.737 E(VDW )=1802.488 E(ELEC)=-27032.981 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=55.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21396.690 grad(E)=0.964 E(BOND)=672.372 E(ANGL)=218.968 | | E(DIHE)=2825.708 E(IMPR)=57.110 E(VDW )=1803.613 E(ELEC)=-27035.379 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=55.527 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21396.885 grad(E)=0.538 E(BOND)=672.205 E(ANGL)=218.751 | | E(DIHE)=2825.765 E(IMPR)=56.746 E(VDW )=1803.169 E(ELEC)=-27034.442 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=55.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-21397.430 grad(E)=0.373 E(BOND)=672.101 E(ANGL)=218.929 | | E(DIHE)=2825.731 E(IMPR)=56.642 E(VDW )=1803.658 E(ELEC)=-27035.417 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=55.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-21397.622 grad(E)=0.504 E(BOND)=672.111 E(ANGL)=219.184 | | E(DIHE)=2825.698 E(IMPR)=56.695 E(VDW )=1804.175 E(ELEC)=-27036.426 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=55.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-21398.259 grad(E)=0.581 E(BOND)=671.303 E(ANGL)=219.099 | | E(DIHE)=2825.511 E(IMPR)=56.772 E(VDW )=1805.045 E(ELEC)=-27037.006 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=55.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21398.259 grad(E)=0.572 E(BOND)=671.312 E(ANGL)=219.098 | | E(DIHE)=2825.513 E(IMPR)=56.765 E(VDW )=1805.032 E(ELEC)=-27036.997 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=55.644 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21398.766 grad(E)=0.637 E(BOND)=670.655 E(ANGL)=218.907 | | E(DIHE)=2825.292 E(IMPR)=56.890 E(VDW )=1805.872 E(ELEC)=-27037.464 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=55.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21398.788 grad(E)=0.523 E(BOND)=670.745 E(ANGL)=218.926 | | E(DIHE)=2825.329 E(IMPR)=56.800 E(VDW )=1805.727 E(ELEC)=-27037.386 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=55.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21399.381 grad(E)=0.388 E(BOND)=670.706 E(ANGL)=218.876 | | E(DIHE)=2825.249 E(IMPR)=56.659 E(VDW )=1806.267 E(ELEC)=-27038.226 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=55.743 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21399.456 grad(E)=0.515 E(BOND)=670.752 E(ANGL)=218.889 | | E(DIHE)=2825.211 E(IMPR)=56.695 E(VDW )=1806.545 E(ELEC)=-27038.649 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=55.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21399.940 grad(E)=0.684 E(BOND)=671.449 E(ANGL)=219.040 | | E(DIHE)=2825.261 E(IMPR)=56.720 E(VDW )=1807.241 E(ELEC)=-27040.781 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=55.792 | | E(COUP)=0.000 E(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 =-21399.974 grad(E)=0.536 E(BOND)=671.281 E(ANGL)=218.992 | | E(DIHE)=2825.251 E(IMPR)=56.631 E(VDW )=1807.098 E(ELEC)=-27040.348 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=55.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21400.549 grad(E)=0.464 E(BOND)=671.906 E(ANGL)=219.098 | | E(DIHE)=2825.309 E(IMPR)=56.473 E(VDW )=1807.627 E(ELEC)=-27042.121 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=55.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21400.556 grad(E)=0.517 E(BOND)=672.002 E(ANGL)=219.123 | | E(DIHE)=2825.317 E(IMPR)=56.488 E(VDW )=1807.695 E(ELEC)=-27042.344 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=55.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21401.002 grad(E)=0.662 E(BOND)=672.337 E(ANGL)=219.004 | | E(DIHE)=2825.330 E(IMPR)=56.505 E(VDW )=1808.233 E(ELEC)=-27043.575 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=55.777 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21401.016 grad(E)=0.563 E(BOND)=672.275 E(ANGL)=219.012 | | E(DIHE)=2825.328 E(IMPR)=56.451 E(VDW )=1808.154 E(ELEC)=-27043.397 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=55.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21401.593 grad(E)=0.366 E(BOND)=672.351 E(ANGL)=218.738 | | E(DIHE)=2825.326 E(IMPR)=56.318 E(VDW )=1808.583 E(ELEC)=-27044.048 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=55.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21401.633 grad(E)=0.450 E(BOND)=672.421 E(ANGL)=218.671 | | E(DIHE)=2825.326 E(IMPR)=56.349 E(VDW )=1808.734 E(ELEC)=-27044.271 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=55.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21402.181 grad(E)=0.332 E(BOND)=672.587 E(ANGL)=218.496 | | E(DIHE)=2825.332 E(IMPR)=56.311 E(VDW )=1809.017 E(ELEC)=-27045.016 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=55.747 | | 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= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-21402.301 grad(E)=0.459 E(BOND)=672.807 E(ANGL)=218.432 | | E(DIHE)=2825.340 E(IMPR)=56.381 E(VDW )=1809.232 E(ELEC)=-27045.559 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=55.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0004 ----------------------- | Etotal =-21402.641 grad(E)=0.818 E(BOND)=673.112 E(ANGL)=218.747 | | E(DIHE)=2825.188 E(IMPR)=56.697 E(VDW )=1809.687 E(ELEC)=-27047.174 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=55.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-21402.749 grad(E)=0.534 E(BOND)=672.965 E(ANGL)=218.613 | | E(DIHE)=2825.236 E(IMPR)=56.460 E(VDW )=1809.534 E(ELEC)=-27046.644 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=55.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21403.250 grad(E)=0.414 E(BOND)=672.807 E(ANGL)=218.857 | | E(DIHE)=2825.107 E(IMPR)=56.356 E(VDW )=1809.803 E(ELEC)=-27047.319 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=55.747 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21403.258 grad(E)=0.465 E(BOND)=672.801 E(ANGL)=218.900 | | E(DIHE)=2825.089 E(IMPR)=56.375 E(VDW )=1809.841 E(ELEC)=-27047.411 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=55.748 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21403.734 grad(E)=0.369 E(BOND)=672.463 E(ANGL)=218.894 | | E(DIHE)=2825.003 E(IMPR)=56.295 E(VDW )=1809.973 E(ELEC)=-27047.493 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=55.754 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21403.785 grad(E)=0.481 E(BOND)=672.356 E(ANGL)=218.919 | | E(DIHE)=2824.966 E(IMPR)=56.339 E(VDW )=1810.036 E(ELEC)=-27047.528 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=55.757 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21404.102 grad(E)=0.729 E(BOND)=671.800 E(ANGL)=218.747 | | E(DIHE)=2824.880 E(IMPR)=56.580 E(VDW )=1810.156 E(ELEC)=-27047.304 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=55.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-21404.162 grad(E)=0.507 E(BOND)=671.929 E(ANGL)=218.779 | | E(DIHE)=2824.904 E(IMPR)=56.413 E(VDW )=1810.120 E(ELEC)=-27047.369 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=55.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21404.615 grad(E)=0.360 E(BOND)=671.530 E(ANGL)=218.731 | | E(DIHE)=2824.868 E(IMPR)=56.390 E(VDW )=1810.194 E(ELEC)=-27047.332 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=55.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21404.635 grad(E)=0.429 E(BOND)=671.453 E(ANGL)=218.734 | | E(DIHE)=2824.860 E(IMPR)=56.435 E(VDW )=1810.215 E(ELEC)=-27047.322 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=55.743 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21405.096 grad(E)=0.331 E(BOND)=671.345 E(ANGL)=218.913 | | E(DIHE)=2824.916 E(IMPR)=56.323 E(VDW )=1810.293 E(ELEC)=-27047.889 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=55.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-21405.178 grad(E)=0.456 E(BOND)=671.345 E(ANGL)=219.074 | | E(DIHE)=2824.954 E(IMPR)=56.333 E(VDW )=1810.347 E(ELEC)=-27048.249 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=55.721 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-21405.403 grad(E)=0.784 E(BOND)=671.843 E(ANGL)=219.293 | | E(DIHE)=2825.099 E(IMPR)=56.478 E(VDW )=1810.368 E(ELEC)=-27049.511 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=55.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-21405.521 grad(E)=0.472 E(BOND)=671.624 E(ANGL)=219.191 | | E(DIHE)=2825.044 E(IMPR)=56.285 E(VDW )=1810.358 E(ELEC)=-27049.046 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=55.706 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21405.967 grad(E)=0.325 E(BOND)=671.992 E(ANGL)=219.071 | | E(DIHE)=2825.098 E(IMPR)=56.189 E(VDW )=1810.333 E(ELEC)=-27049.643 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=55.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21406.011 grad(E)=0.413 E(BOND)=672.199 E(ANGL)=219.049 | | E(DIHE)=2825.122 E(IMPR)=56.208 E(VDW )=1810.325 E(ELEC)=-27049.897 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=55.690 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21406.397 grad(E)=0.461 E(BOND)=672.327 E(ANGL)=218.620 | | E(DIHE)=2825.175 E(IMPR)=56.244 E(VDW )=1810.355 E(ELEC)=-27050.066 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=55.691 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21406.399 grad(E)=0.491 E(BOND)=672.342 E(ANGL)=218.593 | | E(DIHE)=2825.179 E(IMPR)=56.262 E(VDW )=1810.357 E(ELEC)=-27050.078 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=55.691 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21406.806 grad(E)=0.426 E(BOND)=672.397 E(ANGL)=218.273 | | E(DIHE)=2825.214 E(IMPR)=56.189 E(VDW )=1810.431 E(ELEC)=-27050.264 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=55.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21406.807 grad(E)=0.447 E(BOND)=672.404 E(ANGL)=218.260 | | E(DIHE)=2825.216 E(IMPR)=56.196 E(VDW )=1810.435 E(ELEC)=-27050.273 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=55.713 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21407.187 grad(E)=0.416 E(BOND)=672.624 E(ANGL)=218.283 | | E(DIHE)=2825.187 E(IMPR)=56.151 E(VDW )=1810.440 E(ELEC)=-27050.876 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=55.754 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21407.195 grad(E)=0.479 E(BOND)=672.674 E(ANGL)=218.295 | | E(DIHE)=2825.182 E(IMPR)=56.178 E(VDW )=1810.441 E(ELEC)=-27050.979 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=55.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21407.596 grad(E)=0.395 E(BOND)=673.173 E(ANGL)=218.548 | | E(DIHE)=2825.074 E(IMPR)=56.136 E(VDW )=1810.376 E(ELEC)=-27051.967 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=55.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21407.597 grad(E)=0.408 E(BOND)=673.193 E(ANGL)=218.559 | | E(DIHE)=2825.070 E(IMPR)=56.142 E(VDW )=1810.373 E(ELEC)=-27052.001 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=55.822 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21408.001 grad(E)=0.299 E(BOND)=673.209 E(ANGL)=218.587 | | E(DIHE)=2824.946 E(IMPR)=56.162 E(VDW )=1810.265 E(ELEC)=-27052.235 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=55.852 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21408.054 grad(E)=0.398 E(BOND)=673.263 E(ANGL)=218.632 | | E(DIHE)=2824.883 E(IMPR)=56.246 E(VDW )=1810.211 E(ELEC)=-27052.355 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=55.868 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21408.428 grad(E)=0.491 E(BOND)=672.674 E(ANGL)=218.386 | | E(DIHE)=2824.760 E(IMPR)=56.378 E(VDW )=1810.052 E(ELEC)=-27051.768 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=55.880 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21408.431 grad(E)=0.451 E(BOND)=672.714 E(ANGL)=218.400 | | E(DIHE)=2824.770 E(IMPR)=56.350 E(VDW )=1810.065 E(ELEC)=-27051.817 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=55.879 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.441 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.331 E(NOE)= 5.486 NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.948 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.238 E(NOE)= 2.842 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.243 E(NOE)= 2.947 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.441 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.331 E(NOE)= 5.486 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.528 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.228 E(NOE)= 2.592 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.489 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.219 E(NOE)= 2.397 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.295 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.215 E(NOE)= 2.311 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.556 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.206 E(NOE)= 2.129 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 7 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 7 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (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 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.924 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.124 E(NOE)= 0.774 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.960 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.160 E(NOE)= 1.278 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.992 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.132 E(NOE)= 0.866 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.978 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.118 E(NOE)= 0.696 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.948 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.238 E(NOE)= 2.842 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.925 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.155 E(NOE)= 1.201 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.869 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.109 E(NOE)= 0.595 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.243 E(NOE)= 2.947 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.441 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.331 E(NOE)= 5.486 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.592 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.142 E(NOE)= 1.004 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.528 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.228 E(NOE)= 2.592 ========== spectrum 1 restraint 186 ========== 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)= 0.575 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.489 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.219 E(NOE)= 2.397 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.547 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.127 E(NOE)= 0.811 ========== spectrum 1 restraint 258 ========== 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)= 1.055 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.931 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.161 E(NOE)= 1.296 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.551 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.131 E(NOE)= 0.859 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.495 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.135 E(NOE)= 0.907 ========== spectrum 1 restraint 668 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB1 R= 3.807 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.107 E(NOE)= 0.568 ========== spectrum 1 restraint 678 ========== set-i-atoms 96 MET HB2 set-j-atoms 97 PHE HN R= 4.302 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.102 E(NOE)= 0.517 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.543 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.123 E(NOE)= 0.759 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.470 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.170 E(NOE)= 1.453 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.479 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.179 E(NOE)= 1.603 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.559 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.109 E(NOE)= 0.592 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.663 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.183 E(NOE)= 1.676 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.337 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.127 E(NOE)= 0.802 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.409 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.169 E(NOE)= 1.428 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.535 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.115 E(NOE)= 0.665 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.295 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.215 E(NOE)= 2.311 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.576 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.126 E(NOE)= 0.797 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.556 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.206 E(NOE)= 2.129 ========== spectrum 1 restraint 1363 ========== set-i-atoms 98 LEU HN set-j-atoms 103 ILE HG11 103 ILE HG12 R= 6.388 NOE= 0.00 (- 0.00/+ 6.22) Delta= -0.168 E(NOE)= 1.410 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 32 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 32 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 32.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.275915E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.680 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.679824 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.269 1.329 -0.060 0.896 250.000 ( 40 N | 40 CA ) 1.389 1.458 -0.069 1.184 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185674E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 31 HN | 31 N | 31 CA ) 113.469 119.237 -5.768 0.507 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.118 109.283 -6.166 0.579 50.000 ( 30 C | 31 N | 31 HN ) 125.078 119.249 5.829 0.518 50.000 ( 38 HN | 38 N | 38 CA ) 112.650 119.237 -6.587 0.661 50.000 ( 38 CB | 38 CA | 38 C ) 115.365 110.109 5.256 2.104 250.000 ( 38 CB | 38 CG | 38 HG2 ) 101.369 108.724 -7.355 0.824 50.000 ( 39 HB | 39 CB | 39 OG1 ) 115.153 108.693 6.460 0.636 50.000 ( 40 CA | 40 CB | 40 HB2 ) 102.221 109.283 -7.063 0.760 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.549 120.002 -5.453 0.453 50.000 ( 98 CA | 98 CB | 98 HB1 ) 103.721 109.283 -5.562 0.471 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.393 109.283 -6.890 0.723 50.000 ( 122 CD2 | 122 NE2 | 122 HE2 ) 119.844 125.505 -5.661 0.488 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 117.951 125.190 -7.239 0.798 50.000 ( 123 HN | 123 N | 123 CA ) 113.133 119.237 -6.104 0.567 50.000 ( 122 C | 123 N | 123 HN ) 126.041 119.249 6.792 0.703 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.008 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.00845 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -173.787 180.000 -6.213 1.176 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 171.505 180.000 8.495 2.198 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) -172.847 180.000 -7.153 1.559 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -172.698 180.000 -7.302 1.624 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.131 180.000 -5.869 1.049 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) -174.373 180.000 -5.627 0.964 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -172.028 180.000 -7.972 1.936 100.000 0 ( 112 CA | 112 C | 113 N | 113 CA ) -173.176 180.000 -6.824 1.418 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 8 RMS deviation= 1.153 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.15344 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 8.00000 (real) X-PLOR> X-PLOR> if ($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 5860 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5860 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 200354 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4242.419 grad(E)=2.606 E(BOND)=58.057 E(ANGL)=168.616 | | E(DIHE)=564.954 E(IMPR)=56.350 E(VDW )=-548.005 E(ELEC)=-4603.479 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=55.879 | | 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 | ------------------------------------------------------------------------------- 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 5860 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_14.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= 5860 current= 0 HEAP: maximum use= 2699183 current use= 822672 X-PLOR: total CPU time= 1080.7700 s X-PLOR: entry time at 09:26:40 11-Sep-04 X-PLOR: exit time at 09:44:41 11-Sep-04