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 09:26:55 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_17.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_17.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_17.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_17.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_17.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -649.025 COOR>REMARK E-NOE_restraints: 54.7143 COOR>REMARK E-CDIH_restraints: 3.29424 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.730249E-02 COOR>REMARK RMS-CDIH_restraints: 0.540629 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 5 29 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 16:23:38 created by user: COOR>ATOM 1 HA MET 1 1.675 -0.772 -1.885 1.00 0.00 COOR>ATOM 2 CB MET 1 1.917 1.357 -1.935 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:04:29 $ X-PLOR>!$RCSfile: waterrefine17.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 53.512000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.541000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 17.383000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -22.801000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 41.751000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -14.940000 X-PLOR>evaluate ($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= 2050(MAXA= 36000) NBOND= 2045(MAXB= 36000) NTHETA= 3638(MAXT= 36000) NGRP= 158(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2698(MAXA= 36000) NBOND= 2477(MAXB= 36000) NTHETA= 3854(MAXT= 36000) NGRP= 374(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2182(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2830(MAXA= 36000) NBOND= 2565(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2182(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2830(MAXA= 36000) NBOND= 2565(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2182(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2830(MAXA= 36000) NBOND= 2565(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2182(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2830(MAXA= 36000) NBOND= 2565(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2203(MAXA= 36000) NBOND= 2147(MAXB= 36000) NTHETA= 3689(MAXT= 36000) NGRP= 209(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2851(MAXA= 36000) NBOND= 2579(MAXB= 36000) NTHETA= 3905(MAXT= 36000) NGRP= 425(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 3708(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2617(MAXB= 36000) NTHETA= 3924(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 3708(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2617(MAXB= 36000) NTHETA= 3924(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 3708(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2617(MAXB= 36000) NTHETA= 3924(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 3708(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2617(MAXB= 36000) NTHETA= 3924(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 3708(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2617(MAXB= 36000) NTHETA= 3924(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 3708(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2617(MAXB= 36000) NTHETA= 3924(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 3708(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2617(MAXB= 36000) NTHETA= 3924(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 3708(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2617(MAXB= 36000) NTHETA= 3924(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 3708(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2617(MAXB= 36000) NTHETA= 3924(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 3708(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2617(MAXB= 36000) NTHETA= 3924(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2305(MAXA= 36000) NBOND= 2215(MAXB= 36000) NTHETA= 3723(MAXT= 36000) NGRP= 243(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2953(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2425(MAXA= 36000) NBOND= 2295(MAXB= 36000) NTHETA= 3763(MAXT= 36000) NGRP= 283(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3073(MAXA= 36000) NBOND= 2727(MAXB= 36000) NTHETA= 3979(MAXT= 36000) NGRP= 499(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2482(MAXA= 36000) NBOND= 2333(MAXB= 36000) NTHETA= 3782(MAXT= 36000) NGRP= 302(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3130(MAXA= 36000) NBOND= 2765(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 518(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2482(MAXA= 36000) NBOND= 2333(MAXB= 36000) NTHETA= 3782(MAXT= 36000) NGRP= 302(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3130(MAXA= 36000) NBOND= 2765(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 518(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2725(MAXA= 36000) NBOND= 2495(MAXB= 36000) NTHETA= 3863(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3373(MAXA= 36000) NBOND= 2927(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3640(MAXA= 36000) NBOND= 3105(MAXB= 36000) NTHETA= 4168(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3196(MAXA= 36000) NBOND= 2809(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 540(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3844(MAXA= 36000) NBOND= 3241(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 756(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3316(MAXA= 36000) NBOND= 2889(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 580(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3964(MAXA= 36000) NBOND= 3321(MAXB= 36000) NTHETA= 4276(MAXT= 36000) NGRP= 796(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3316(MAXA= 36000) NBOND= 2889(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 580(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3964(MAXA= 36000) NBOND= 3321(MAXB= 36000) NTHETA= 4276(MAXT= 36000) NGRP= 796(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3343(MAXA= 36000) NBOND= 2907(MAXB= 36000) NTHETA= 4069(MAXT= 36000) NGRP= 589(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3339(MAXB= 36000) NTHETA= 4285(MAXT= 36000) NGRP= 805(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3415(MAXA= 36000) NBOND= 2955(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 613(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4063(MAXA= 36000) NBOND= 3387(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 829(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3517(MAXA= 36000) NBOND= 3023(MAXB= 36000) NTHETA= 4127(MAXT= 36000) NGRP= 647(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4165(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 4343(MAXT= 36000) NGRP= 863(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 3053(MAXB= 36000) NTHETA= 4142(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 4358(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 3053(MAXB= 36000) NTHETA= 4142(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 4358(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 3053(MAXB= 36000) NTHETA= 4142(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 4358(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 3053(MAXB= 36000) NTHETA= 4142(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 4358(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 3053(MAXB= 36000) NTHETA= 4142(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 4358(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 3053(MAXB= 36000) NTHETA= 4142(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 4358(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 3053(MAXB= 36000) NTHETA= 4142(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 4358(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 3053(MAXB= 36000) NTHETA= 4142(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 4358(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3712(MAXA= 36000) NBOND= 3153(MAXB= 36000) NTHETA= 4192(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4360(MAXA= 36000) NBOND= 3585(MAXB= 36000) NTHETA= 4408(MAXT= 36000) NGRP= 928(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3916(MAXA= 36000) NBOND= 3289(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 780(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4564(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4476(MAXT= 36000) NGRP= 996(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4003(MAXA= 36000) NBOND= 3347(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 809(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4651(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4505(MAXT= 36000) NGRP= 1025(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4003(MAXA= 36000) NBOND= 3347(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 809(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4651(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4505(MAXT= 36000) NGRP= 1025(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4051(MAXA= 36000) NBOND= 3379(MAXB= 36000) NTHETA= 4305(MAXT= 36000) NGRP= 825(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4699(MAXA= 36000) NBOND= 3811(MAXB= 36000) NTHETA= 4521(MAXT= 36000) NGRP= 1041(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4246(MAXA= 36000) NBOND= 3509(MAXB= 36000) NTHETA= 4370(MAXT= 36000) NGRP= 890(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4894(MAXA= 36000) NBOND= 3941(MAXB= 36000) NTHETA= 4586(MAXT= 36000) NGRP= 1106(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4258(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 4374(MAXT= 36000) NGRP= 894(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4906(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 4590(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4453(MAXA= 36000) NBOND= 3647(MAXB= 36000) NTHETA= 4439(MAXT= 36000) NGRP= 959(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5101(MAXA= 36000) NBOND= 4079(MAXB= 36000) NTHETA= 4655(MAXT= 36000) NGRP= 1175(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4453(MAXA= 36000) NBOND= 3647(MAXB= 36000) NTHETA= 4439(MAXT= 36000) NGRP= 959(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5101(MAXA= 36000) NBOND= 4079(MAXB= 36000) NTHETA= 4655(MAXT= 36000) NGRP= 1175(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4453(MAXA= 36000) NBOND= 3647(MAXB= 36000) NTHETA= 4439(MAXT= 36000) NGRP= 959(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5101(MAXA= 36000) NBOND= 4079(MAXB= 36000) NTHETA= 4655(MAXT= 36000) NGRP= 1175(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4603(MAXA= 36000) NBOND= 3747(MAXB= 36000) NTHETA= 4489(MAXT= 36000) NGRP= 1009(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5251(MAXA= 36000) NBOND= 4179(MAXB= 36000) NTHETA= 4705(MAXT= 36000) NGRP= 1225(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4792(MAXA= 36000) NBOND= 3873(MAXB= 36000) NTHETA= 4552(MAXT= 36000) NGRP= 1072(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5440(MAXA= 36000) NBOND= 4305(MAXB= 36000) NTHETA= 4768(MAXT= 36000) NGRP= 1288(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3983(MAXB= 36000) NTHETA= 4607(MAXT= 36000) NGRP= 1127(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5605(MAXA= 36000) NBOND= 4415(MAXB= 36000) NTHETA= 4823(MAXT= 36000) NGRP= 1343(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3983(MAXB= 36000) NTHETA= 4607(MAXT= 36000) NGRP= 1127(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5605(MAXA= 36000) NBOND= 4415(MAXB= 36000) NTHETA= 4823(MAXT= 36000) NGRP= 1343(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3983(MAXB= 36000) NTHETA= 4607(MAXT= 36000) NGRP= 1127(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5605(MAXA= 36000) NBOND= 4415(MAXB= 36000) NTHETA= 4823(MAXT= 36000) NGRP= 1343(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3983(MAXB= 36000) NTHETA= 4607(MAXT= 36000) NGRP= 1127(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5605(MAXA= 36000) NBOND= 4415(MAXB= 36000) NTHETA= 4823(MAXT= 36000) NGRP= 1343(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4960(MAXA= 36000) NBOND= 3985(MAXB= 36000) NTHETA= 4608(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5608(MAXA= 36000) NBOND= 4417(MAXB= 36000) NTHETA= 4824(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4960(MAXA= 36000) NBOND= 3985(MAXB= 36000) NTHETA= 4608(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5608(MAXA= 36000) NBOND= 4417(MAXB= 36000) NTHETA= 4824(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4960(MAXA= 36000) NBOND= 3985(MAXB= 36000) NTHETA= 4608(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5608(MAXA= 36000) NBOND= 4417(MAXB= 36000) NTHETA= 4824(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4960(MAXA= 36000) NBOND= 3985(MAXB= 36000) NTHETA= 4608(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5608(MAXA= 36000) NBOND= 4417(MAXB= 36000) NTHETA= 4824(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 5041(MAXA= 36000) NBOND= 4039(MAXB= 36000) NTHETA= 4635(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5689(MAXA= 36000) NBOND= 4471(MAXB= 36000) NTHETA= 4851(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5041(MAXA= 36000) NBOND= 4039(MAXB= 36000) NTHETA= 4635(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5689(MAXA= 36000) NBOND= 4471(MAXB= 36000) NTHETA= 4851(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5041(MAXA= 36000) NBOND= 4039(MAXB= 36000) NTHETA= 4635(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5689(MAXA= 36000) NBOND= 4471(MAXB= 36000) NTHETA= 4851(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5041(MAXA= 36000) NBOND= 4039(MAXB= 36000) NTHETA= 4635(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5689(MAXA= 36000) NBOND= 4471(MAXB= 36000) NTHETA= 4851(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5194(MAXA= 36000) NBOND= 4141(MAXB= 36000) NTHETA= 4686(MAXT= 36000) NGRP= 1206(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5842(MAXA= 36000) NBOND= 4573(MAXB= 36000) NTHETA= 4902(MAXT= 36000) NGRP= 1422(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5395(MAXA= 36000) NBOND= 4275(MAXB= 36000) NTHETA= 4753(MAXT= 36000) NGRP= 1273(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6043(MAXA= 36000) NBOND= 4707(MAXB= 36000) NTHETA= 4969(MAXT= 36000) NGRP= 1489(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5494(MAXA= 36000) NBOND= 4341(MAXB= 36000) NTHETA= 4786(MAXT= 36000) NGRP= 1306(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6142(MAXA= 36000) NBOND= 4773(MAXB= 36000) NTHETA= 5002(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5494(MAXA= 36000) NBOND= 4341(MAXB= 36000) NTHETA= 4786(MAXT= 36000) NGRP= 1306(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6142(MAXA= 36000) NBOND= 4773(MAXB= 36000) NTHETA= 5002(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5494(MAXA= 36000) NBOND= 4341(MAXB= 36000) NTHETA= 4786(MAXT= 36000) NGRP= 1306(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6142(MAXA= 36000) NBOND= 4773(MAXB= 36000) NTHETA= 5002(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5557(MAXA= 36000) NBOND= 4383(MAXB= 36000) NTHETA= 4807(MAXT= 36000) NGRP= 1327(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6205(MAXA= 36000) NBOND= 4815(MAXB= 36000) NTHETA= 5023(MAXT= 36000) NGRP= 1543(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5734(MAXA= 36000) NBOND= 4501(MAXB= 36000) NTHETA= 4866(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6382(MAXA= 36000) NBOND= 4933(MAXB= 36000) NTHETA= 5082(MAXT= 36000) NGRP= 1602(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4517(MAXB= 36000) NTHETA= 4874(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6406(MAXA= 36000) NBOND= 4949(MAXB= 36000) NTHETA= 5090(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4517(MAXB= 36000) NTHETA= 4874(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6406(MAXA= 36000) NBOND= 4949(MAXB= 36000) NTHETA= 5090(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4517(MAXB= 36000) NTHETA= 4874(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6406(MAXA= 36000) NBOND= 4949(MAXB= 36000) NTHETA= 5090(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4517(MAXB= 36000) NTHETA= 4874(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6406(MAXA= 36000) NBOND= 4949(MAXB= 36000) NTHETA= 5090(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4517(MAXB= 36000) NTHETA= 4874(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6406(MAXA= 36000) NBOND= 4949(MAXB= 36000) NTHETA= 5090(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4517(MAXB= 36000) NTHETA= 4874(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6406(MAXA= 36000) NBOND= 4949(MAXB= 36000) NTHETA= 5090(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4517(MAXB= 36000) NTHETA= 4874(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4517(MAXB= 36000) NTHETA= 4874(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3798 atoms have been selected out of 5758 SELRPN: 3798 atoms have been selected out of 5758 SELRPN: 3798 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5758 SELRPN: 1960 atoms have been selected out of 5758 SELRPN: 1960 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11394 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14846 exclusions, 5050 interactions(1-4) and 9796 GB exclusions NBONDS: found 552668 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10873.239 grad(E)=15.388 E(BOND)=231.431 E(ANGL)=90.802 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1109.959 E(ELEC)=-13262.502 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10962.925 grad(E)=14.370 E(BOND)=235.648 E(ANGL)=96.961 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1101.252 E(ELEC)=-13353.857 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11116.726 grad(E)=13.847 E(BOND)=332.014 E(ANGL)=233.761 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1069.126 E(ELEC)=-13708.699 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11298.177 grad(E)=12.957 E(BOND)=467.492 E(ANGL)=150.566 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1045.248 E(ELEC)=-13918.555 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11376.182 grad(E)=13.241 E(BOND)=719.064 E(ANGL)=100.313 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1019.277 E(ELEC)=-14171.907 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11636.520 grad(E)=12.927 E(BOND)=764.699 E(ANGL)=103.226 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1021.740 E(ELEC)=-14483.256 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11807.874 grad(E)=14.446 E(BOND)=1118.576 E(ANGL)=128.812 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1043.483 E(ELEC)=-15055.816 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12226.438 grad(E)=16.631 E(BOND)=966.863 E(ANGL)=198.647 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1100.758 E(ELEC)=-15449.777 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12227.267 grad(E)=16.313 E(BOND)=966.370 E(ANGL)=185.704 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1096.789 E(ELEC)=-15433.200 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12648.240 grad(E)=15.210 E(BOND)=951.815 E(ANGL)=193.022 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1152.453 E(ELEC)=-15902.601 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12653.109 grad(E)=14.727 E(BOND)=938.738 E(ANGL)=166.224 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1144.257 E(ELEC)=-15859.400 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12845.261 grad(E)=13.447 E(BOND)=654.098 E(ANGL)=141.384 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1131.829 E(ELEC)=-15729.644 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12849.560 grad(E)=13.055 E(BOND)=680.260 E(ANGL)=126.498 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1133.097 E(ELEC)=-15746.487 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12935.648 grad(E)=12.574 E(BOND)=571.792 E(ANGL)=104.462 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1130.433 E(ELEC)=-15699.405 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-12952.925 grad(E)=12.843 E(BOND)=518.629 E(ANGL)=109.159 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1129.072 E(ELEC)=-15666.856 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13013.898 grad(E)=13.055 E(BOND)=445.547 E(ANGL)=190.979 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1115.884 E(ELEC)=-15723.378 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13016.605 grad(E)=12.785 E(BOND)=455.716 E(ANGL)=166.435 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1117.894 E(ELEC)=-15713.721 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13107.686 grad(E)=12.657 E(BOND)=408.718 E(ANGL)=161.068 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1111.990 E(ELEC)=-15746.533 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-13190.365 grad(E)=13.342 E(BOND)=403.651 E(ANGL)=158.413 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1108.172 E(ELEC)=-15817.672 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552855 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13403.069 grad(E)=13.528 E(BOND)=521.780 E(ANGL)=127.760 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1079.798 E(ELEC)=-16089.478 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-13414.751 grad(E)=14.103 E(BOND)=578.354 E(ANGL)=144.129 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1076.043 E(ELEC)=-16170.347 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13500.900 grad(E)=13.848 E(BOND)=977.236 E(ANGL)=152.579 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1045.451 E(ELEC)=-16633.238 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-13555.412 grad(E)=12.628 E(BOND)=783.246 E(ANGL)=108.300 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1053.274 E(ELEC)=-16457.303 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13602.346 grad(E)=12.472 E(BOND)=719.002 E(ANGL)=105.309 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1050.839 E(ELEC)=-16434.568 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-13641.718 grad(E)=12.861 E(BOND)=629.696 E(ANGL)=113.043 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1046.998 E(ELEC)=-16388.526 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13700.432 grad(E)=13.287 E(BOND)=560.650 E(ANGL)=159.993 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1061.001 E(ELEC)=-16439.147 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13708.080 grad(E)=12.782 E(BOND)=572.496 E(ANGL)=132.065 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1056.768 E(ELEC)=-16426.480 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-13774.283 grad(E)=12.818 E(BOND)=550.398 E(ANGL)=147.977 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1079.119 E(ELEC)=-16508.848 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-13784.754 grad(E)=13.148 E(BOND)=554.914 E(ANGL)=166.840 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1096.534 E(ELEC)=-16560.113 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-13846.416 grad(E)=12.742 E(BOND)=521.196 E(ANGL)=119.321 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1114.442 E(ELEC)=-16558.447 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13848.266 grad(E)=12.569 E(BOND)=524.118 E(ANGL)=117.630 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1111.595 E(ELEC)=-16558.680 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-13893.178 grad(E)=12.454 E(BOND)=529.826 E(ANGL)=112.270 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1117.426 E(ELEC)=-16609.771 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0015 ----------------------- | Etotal =-13973.950 grad(E)=13.234 E(BOND)=618.611 E(ANGL)=140.071 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1152.092 E(ELEC)=-16841.795 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553242 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-14046.623 grad(E)=13.706 E(BOND)=816.759 E(ANGL)=159.749 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1190.500 E(ELEC)=-17170.703 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-14065.183 grad(E)=12.920 E(BOND)=737.185 E(ANGL)=131.525 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1175.490 E(ELEC)=-17066.455 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14173.445 grad(E)=12.558 E(BOND)=645.421 E(ANGL)=112.829 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1196.673 E(ELEC)=-17085.439 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-14216.961 grad(E)=12.955 E(BOND)=592.431 E(ANGL)=114.183 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1224.549 E(ELEC)=-17105.195 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0009 ----------------------- | Etotal =-14085.220 grad(E)=16.388 E(BOND)=658.602 E(ANGL)=323.959 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1286.313 E(ELEC)=-17311.166 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-14274.664 grad(E)=12.611 E(BOND)=580.237 E(ANGL)=124.876 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1244.698 E(ELEC)=-17181.545 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-14316.307 grad(E)=12.408 E(BOND)=529.910 E(ANGL)=123.643 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1234.793 E(ELEC)=-17161.723 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5758 X-PLOR> vector do (refx=x) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5758 SELRPN: 0 atoms have been selected out of 5758 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17274 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14846 exclusions, 5050 interactions(1-4) and 9796 GB exclusions NBONDS: found 553417 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 =-14316.307 grad(E)=12.408 E(BOND)=529.910 E(ANGL)=123.643 | | E(DIHE)=898.686 E(IMPR)=0.377 E(VDW )=1234.793 E(ELEC)=-17161.723 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14311.216 grad(E)=12.108 E(BOND)=520.620 E(ANGL)=123.035 | | E(DIHE)=898.626 E(IMPR)=17.739 E(VDW )=1233.221 E(ELEC)=-17162.312 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=54.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14318.513 grad(E)=12.359 E(BOND)=528.237 E(ANGL)=123.533 | | E(DIHE)=898.675 E(IMPR)=0.377 E(VDW )=1234.512 E(ELEC)=-17161.828 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=54.695 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14306.236 grad(E)=12.218 E(BOND)=524.408 E(ANGL)=123.283 | | E(DIHE)=898.651 E(IMPR)=17.709 E(VDW )=1233.866 E(ELEC)=-17162.070 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=54.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14318.885 grad(E)=12.351 E(BOND)=527.955 E(ANGL)=123.515 | | E(DIHE)=898.673 E(IMPR)=0.377 E(VDW )=1234.465 E(ELEC)=-17161.846 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=54.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.913 grad(E)=12.269 E(BOND)=526.177 E(ANGL)=123.398 | | E(DIHE)=898.662 E(IMPR)=17.695 E(VDW )=1234.165 E(ELEC)=-17161.958 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=54.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14318.965 grad(E)=12.350 E(BOND)=527.894 E(ANGL)=123.511 | | E(DIHE)=898.673 E(IMPR)=0.377 E(VDW )=1234.455 E(ELEC)=-17161.850 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=54.691 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.099 grad(E)=12.325 E(BOND)=527.035 E(ANGL)=123.455 | | E(DIHE)=898.667 E(IMPR)=0.377 E(VDW )=1234.310 E(ELEC)=-17161.904 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=54.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.351 grad(E)=12.282 E(BOND)=526.605 E(ANGL)=123.427 | | E(DIHE)=898.665 E(IMPR)=17.692 E(VDW )=1234.238 E(ELEC)=-17161.931 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.104 grad(E)=12.325 E(BOND)=527.031 E(ANGL)=123.454 | | E(DIHE)=898.667 E(IMPR)=0.377 E(VDW )=1234.310 E(ELEC)=-17161.904 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=54.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.385 grad(E)=12.319 E(BOND)=526.818 E(ANGL)=123.440 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.274 E(ELEC)=-17161.917 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=54.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.211 grad(E)=12.285 E(BOND)=526.712 E(ANGL)=123.433 | | E(DIHE)=898.665 E(IMPR)=17.691 E(VDW )=1234.256 E(ELEC)=-17161.924 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.385 grad(E)=12.319 E(BOND)=526.818 E(ANGL)=123.440 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.274 E(ELEC)=-17161.917 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=54.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.141 grad(E)=12.286 E(BOND)=526.765 E(ANGL)=123.437 | | E(DIHE)=898.666 E(IMPR)=17.691 E(VDW )=1234.265 E(ELEC)=-17161.921 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.385 grad(E)=12.319 E(BOND)=526.818 E(ANGL)=123.440 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.274 E(ELEC)=-17161.917 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=54.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.420 grad(E)=12.318 E(BOND)=526.791 E(ANGL)=123.439 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.269 E(ELEC)=-17161.919 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.124 grad(E)=12.287 E(BOND)=526.778 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.267 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.420 grad(E)=12.318 E(BOND)=526.791 E(ANGL)=123.439 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.269 E(ELEC)=-17161.919 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.429 grad(E)=12.318 E(BOND)=526.785 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.919 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.120 grad(E)=12.287 E(BOND)=526.782 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.267 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.429 grad(E)=12.318 E(BOND)=526.785 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.919 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.117 grad(E)=12.287 E(BOND)=526.783 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.429 grad(E)=12.318 E(BOND)=526.785 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.919 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.429 grad(E)=12.318 E(BOND)=526.785 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.919 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.116 grad(E)=12.287 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.429 grad(E)=12.318 E(BOND)=526.785 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.919 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.116 grad(E)=12.287 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.116 grad(E)=12.287 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.116 grad(E)=12.287 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.116 grad(E)=12.287 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17274 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14315.225 grad(E)=12.020 E(BOND)=517.585 E(ANGL)=122.837 | | E(DIHE)=898.606 E(IMPR)=17.763 E(VDW )=1232.692 E(ELEC)=-17162.511 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=54.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14305.274 grad(E)=12.240 E(BOND)=525.142 E(ANGL)=123.331 | | E(DIHE)=898.655 E(IMPR)=17.703 E(VDW )=1233.989 E(ELEC)=-17162.024 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=54.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.184 grad(E)=12.286 E(BOND)=526.732 E(ANGL)=123.435 | | E(DIHE)=898.665 E(IMPR)=17.691 E(VDW )=1234.259 E(ELEC)=-17161.923 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.116 grad(E)=12.287 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.116 grad(E)=12.287 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.116 grad(E)=12.287 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.116 grad(E)=12.287 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.116 grad(E)=12.287 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.116 grad(E)=12.287 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.116 grad(E)=12.287 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.116 grad(E)=12.287 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.116 grad(E)=12.287 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14303.116 grad(E)=12.287 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=17.690 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16765 -2.97541 16.46336 velocity [A/ps] : 0.00483 -0.00625 -0.00105 ang. mom. [amu A/ps] : 31601.75683-119783.55878 138810.46466 kin. ener. [Kcal/mol] : 0.02182 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16765 -2.97541 16.46336 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)=-12610.767 E(kin)=1709.663 temperature=99.611 | | Etotal =-14320.430 grad(E)=12.318 E(BOND)=526.784 E(ANGL)=123.438 | | E(DIHE)=898.666 E(IMPR)=0.377 E(VDW )=1234.268 E(ELEC)=-17161.920 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=54.678 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12429.739 E(kin)=1752.118 temperature=102.085 | | Etotal =-14181.858 grad(E)=15.077 E(BOND)=803.218 E(ANGL)=526.819 | | E(DIHE)=861.004 E(IMPR)=68.763 E(VDW )=834.901 E(ELEC)=-18050.873 | | E(HARM)=744.271 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=24.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12367.730 E(kin)=1695.886 temperature=98.808 | | Etotal =-14063.616 grad(E)=14.685 E(BOND)=719.783 E(ANGL)=440.570 | | E(DIHE)=867.485 E(IMPR)=49.243 E(VDW )=828.480 E(ELEC)=-17665.401 | | E(HARM)=664.273 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=25.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.848 E(kin)=125.865 temperature=7.333 | | Etotal =127.131 grad(E)=1.417 E(BOND)=62.667 E(ANGL)=90.962 | | E(DIHE)=12.196 E(IMPR)=15.340 E(VDW )=127.458 E(ELEC)=256.383 | | E(HARM)=302.917 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=9.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12787.319 E(kin)=1748.366 temperature=101.866 | | Etotal =-14535.685 grad(E)=14.722 E(BOND)=708.340 E(ANGL)=577.282 | | E(DIHE)=843.165 E(IMPR)=90.359 E(VDW )=821.778 E(ELEC)=-18367.309 | | E(HARM)=764.990 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=22.269 | | 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)=-12631.387 E(kin)=1776.189 temperature=103.487 | | Etotal =-14407.577 grad(E)=14.176 E(BOND)=717.476 E(ANGL)=540.227 | | E(DIHE)=849.666 E(IMPR)=87.166 E(VDW )=851.528 E(ELEC)=-18277.999 | | E(HARM)=793.140 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=26.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.273 E(kin)=72.757 temperature=4.239 | | Etotal =101.655 grad(E)=0.950 E(BOND)=48.975 E(ANGL)=37.959 | | E(DIHE)=5.401 E(IMPR)=5.839 E(VDW )=15.626 E(ELEC)=92.786 | | E(HARM)=27.901 E(CDIH)=1.275 E(NCS )=0.000 E(NOE )=2.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12499.559 E(kin)=1736.038 temperature=101.148 | | Etotal =-14235.597 grad(E)=14.431 E(BOND)=718.630 E(ANGL)=490.399 | | E(DIHE)=858.576 E(IMPR)=68.204 E(VDW )=840.004 E(ELEC)=-17971.700 | | E(HARM)=728.707 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=26.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.742 E(kin)=110.363 temperature=6.430 | | Etotal =206.942 grad(E)=1.233 E(BOND)=56.251 E(ANGL)=85.676 | | E(DIHE)=12.974 E(IMPR)=22.231 E(VDW )=91.529 E(ELEC)=361.925 | | E(HARM)=224.544 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=6.829 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12869.512 E(kin)=1758.725 temperature=102.470 | | Etotal =-14628.237 grad(E)=13.346 E(BOND)=656.966 E(ANGL)=441.959 | | E(DIHE)=855.478 E(IMPR)=67.198 E(VDW )=820.803 E(ELEC)=-18227.097 | | E(HARM)=724.338 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=26.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12866.976 E(kin)=1729.261 temperature=100.753 | | Etotal =-14596.237 grad(E)=13.692 E(BOND)=688.757 E(ANGL)=490.520 | | E(DIHE)=848.579 E(IMPR)=78.045 E(VDW )=826.719 E(ELEC)=-18261.899 | | E(HARM)=704.829 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=22.712 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.914 E(kin)=59.541 temperature=3.469 | | Etotal =57.166 grad(E)=0.835 E(BOND)=49.016 E(ANGL)=34.695 | | E(DIHE)=3.037 E(IMPR)=6.996 E(VDW )=6.148 E(ELEC)=32.011 | | E(HARM)=23.461 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=3.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12622.031 E(kin)=1733.779 temperature=101.016 | | Etotal =-14355.810 grad(E)=14.184 E(BOND)=708.672 E(ANGL)=490.439 | | E(DIHE)=855.244 E(IMPR)=71.484 E(VDW )=835.576 E(ELEC)=-18068.433 | | E(HARM)=720.747 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=24.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=218.489 E(kin)=96.498 temperature=5.622 | | Etotal =241.954 grad(E)=1.169 E(BOND)=55.755 E(ANGL)=72.766 | | E(DIHE)=11.726 E(IMPR)=19.166 E(VDW )=75.079 E(ELEC)=326.164 | | E(HARM)=184.184 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=6.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12952.784 E(kin)=1691.886 temperature=98.575 | | Etotal =-14644.670 grad(E)=13.446 E(BOND)=670.094 E(ANGL)=448.462 | | E(DIHE)=855.027 E(IMPR)=55.284 E(VDW )=815.467 E(ELEC)=-18198.027 | | E(HARM)=677.266 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=27.048 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12910.045 E(kin)=1729.333 temperature=100.757 | | Etotal =-14639.378 grad(E)=13.596 E(BOND)=672.996 E(ANGL)=447.050 | | E(DIHE)=857.951 E(IMPR)=59.577 E(VDW )=815.208 E(ELEC)=-18208.861 | | E(HARM)=687.829 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=24.323 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.238 E(kin)=44.301 temperature=2.581 | | Etotal =47.957 grad(E)=0.602 E(BOND)=43.449 E(ANGL)=17.702 | | E(DIHE)=1.699 E(IMPR)=4.175 E(VDW )=14.948 E(ELEC)=23.562 | | E(HARM)=19.024 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=4.242 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12694.034 E(kin)=1732.667 temperature=100.951 | | Etotal =-14426.702 grad(E)=14.037 E(BOND)=699.753 E(ANGL)=479.592 | | E(DIHE)=855.920 E(IMPR)=68.508 E(VDW )=830.484 E(ELEC)=-18103.540 | | E(HARM)=712.518 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=24.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=226.944 E(kin)=86.477 temperature=5.038 | | Etotal =244.046 grad(E)=1.087 E(BOND)=55.155 E(ANGL)=66.351 | | E(DIHE)=10.258 E(IMPR)=17.505 E(VDW )=66.040 E(ELEC)=289.177 | | E(HARM)=160.426 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=5.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16676 -2.97471 16.45945 velocity [A/ps] : -0.01214 -0.01467 -0.02518 ang. mom. [amu A/ps] : 173234.00625-164411.02080 -54560.31983 kin. ener. [Kcal/mol] : 0.34297 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16676 -2.97471 16.45945 velocity [A/ps] : 0.01923 0.02440 -0.03098 ang. mom. [amu A/ps] : 140294.60638 19536.02175 131037.43662 kin. ener. [Kcal/mol] : 0.66232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16676 -2.97471 16.45945 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)=-11867.180 E(kin)=3454.755 temperature=201.287 | | Etotal =-15321.936 grad(E)=13.249 E(BOND)=670.094 E(ANGL)=448.462 | | E(DIHE)=855.027 E(IMPR)=55.284 E(VDW )=815.467 E(ELEC)=-18198.027 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=27.048 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9700.503 E(kin)=3220.690 temperature=187.649 | | Etotal =-12921.193 grad(E)=22.928 E(BOND)=1438.621 E(ANGL)=962.103 | | E(DIHE)=835.967 E(IMPR)=89.633 E(VDW )=668.675 E(ELEC)=-18151.829 | | E(HARM)=1204.566 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=25.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10534.672 E(kin)=3080.287 temperature=179.469 | | Etotal =-13614.959 grad(E)=20.570 E(BOND)=1146.102 E(ANGL)=821.016 | | E(DIHE)=843.101 E(IMPR)=75.293 E(VDW )=766.403 E(ELEC)=-18251.834 | | E(HARM)=951.332 E(CDIH)=6.271 E(NCS )=0.000 E(NOE )=27.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=698.918 E(kin)=228.008 temperature=13.285 | | Etotal =581.611 grad(E)=2.083 E(BOND)=129.678 E(ANGL)=127.769 | | E(DIHE)=4.798 E(IMPR)=10.233 E(VDW )=66.752 E(ELEC)=80.488 | | E(HARM)=433.049 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=1.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9808.989 E(kin)=3358.751 temperature=195.693 | | Etotal =-13167.740 grad(E)=23.307 E(BOND)=1233.242 E(ANGL)=1053.730 | | E(DIHE)=827.277 E(IMPR)=101.095 E(VDW )=837.596 E(ELEC)=-18330.522 | | E(HARM)=1077.606 E(CDIH)=9.184 E(NCS )=0.000 E(NOE )=23.052 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9749.790 E(kin)=3456.332 temperature=201.378 | | Etotal =-13206.122 grad(E)=21.888 E(BOND)=1234.022 E(ANGL)=935.866 | | E(DIHE)=829.112 E(IMPR)=97.321 E(VDW )=755.346 E(ELEC)=-18197.672 | | E(HARM)=1101.019 E(CDIH)=8.565 E(NCS )=0.000 E(NOE )=30.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.119 E(kin)=139.848 temperature=8.148 | | Etotal =139.511 grad(E)=1.263 E(BOND)=97.786 E(ANGL)=80.012 | | E(DIHE)=3.032 E(IMPR)=2.984 E(VDW )=41.910 E(ELEC)=59.203 | | E(HARM)=30.016 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=5.757 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10142.231 E(kin)=3268.310 temperature=190.424 | | Etotal =-13410.541 grad(E)=21.229 E(BOND)=1190.062 E(ANGL)=878.441 | | E(DIHE)=836.106 E(IMPR)=86.307 E(VDW )=760.875 E(ELEC)=-18224.753 | | E(HARM)=1026.175 E(CDIH)=7.418 E(NCS )=0.000 E(NOE )=28.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=631.879 E(kin)=266.693 temperature=15.538 | | Etotal =469.739 grad(E)=1.844 E(BOND)=122.971 E(ANGL)=121.083 | | E(DIHE)=8.064 E(IMPR)=13.346 E(VDW )=56.006 E(ELEC)=75.664 | | E(HARM)=315.940 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=4.475 | | 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 553872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9745.147 E(kin)=3502.839 temperature=204.088 | | Etotal =-13247.986 grad(E)=21.316 E(BOND)=1182.516 E(ANGL)=898.959 | | E(DIHE)=854.754 E(IMPR)=88.987 E(VDW )=737.980 E(ELEC)=-18108.406 | | E(HARM)=1062.703 E(CDIH)=7.370 E(NCS )=0.000 E(NOE )=27.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9787.282 E(kin)=3424.879 temperature=199.546 | | Etotal =-13212.161 grad(E)=21.709 E(BOND)=1219.959 E(ANGL)=924.664 | | E(DIHE)=843.373 E(IMPR)=95.032 E(VDW )=795.831 E(ELEC)=-18169.625 | | E(HARM)=1039.966 E(CDIH)=7.504 E(NCS )=0.000 E(NOE )=31.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.537 E(kin)=125.574 temperature=7.316 | | Etotal =123.958 grad(E)=1.207 E(BOND)=94.090 E(ANGL)=61.391 | | E(DIHE)=6.245 E(IMPR)=4.354 E(VDW )=44.349 E(ELEC)=73.318 | | E(HARM)=22.730 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=3.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10023.915 E(kin)=3320.499 temperature=193.464 | | Etotal =-13344.414 grad(E)=21.389 E(BOND)=1200.027 E(ANGL)=893.849 | | E(DIHE)=838.529 E(IMPR)=89.215 E(VDW )=772.527 E(ELEC)=-18206.377 | | E(HARM)=1030.772 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=29.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=542.582 E(kin)=241.082 temperature=14.046 | | Etotal =401.211 grad(E)=1.675 E(BOND)=115.025 E(ANGL)=107.262 | | E(DIHE)=8.252 E(IMPR)=11.915 E(VDW )=54.939 E(ELEC)=79.271 | | E(HARM)=258.379 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=4.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9866.455 E(kin)=3381.204 temperature=197.001 | | Etotal =-13247.660 grad(E)=21.496 E(BOND)=1229.235 E(ANGL)=829.418 | | E(DIHE)=862.959 E(IMPR)=69.559 E(VDW )=873.501 E(ELEC)=-18110.223 | | E(HARM)=959.457 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=33.604 | | 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)=-9831.404 E(kin)=3450.953 temperature=201.065 | | Etotal =-13282.357 grad(E)=21.650 E(BOND)=1208.944 E(ANGL)=898.538 | | E(DIHE)=855.501 E(IMPR)=82.270 E(VDW )=763.496 E(ELEC)=-18209.632 | | E(HARM)=1081.812 E(CDIH)=7.196 E(NCS )=0.000 E(NOE )=29.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.573 E(kin)=84.103 temperature=4.900 | | Etotal =81.245 grad(E)=0.681 E(BOND)=78.537 E(ANGL)=46.647 | | E(DIHE)=4.818 E(IMPR)=4.695 E(VDW )=47.165 E(ELEC)=66.798 | | E(HARM)=58.766 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=2.380 | | E(COUP)=0.000 E(CARB)=0.000 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)=-9975.787 E(kin)=3353.113 temperature=195.364 | | Etotal =-13328.900 grad(E)=21.454 E(BOND)=1202.256 E(ANGL)=895.021 | | E(DIHE)=842.772 E(IMPR)=87.479 E(VDW )=770.269 E(ELEC)=-18207.191 | | E(HARM)=1043.532 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=29.577 | | 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 200 steps ----------------------- | E(kin)+E(total)=477.597 E(kin)=220.340 temperature=12.838 | | Etotal =350.856 grad(E)=1.494 E(BOND)=107.145 E(ANGL)=95.796 | | E(DIHE)=10.530 E(IMPR)=11.002 E(VDW )=53.246 E(ELEC)=76.357 | | E(HARM)=226.763 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=3.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16551 -2.97472 16.45892 velocity [A/ps] : 0.01480 0.00726 -0.00606 ang. mom. [amu A/ps] : -17619.23711 -4560.14086-200067.28638 kin. ener. [Kcal/mol] : 0.10611 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16551 -2.97472 16.45892 velocity [A/ps] : -0.00674 0.01316 0.01676 ang. mom. [amu A/ps] : -29295.57762 165842.73477 74590.99462 kin. ener. [Kcal/mol] : 0.17190 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16551 -2.97472 16.45892 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)=-8983.066 E(kin)=5224.051 temperature=304.372 | | Etotal =-14207.117 grad(E)=21.074 E(BOND)=1229.235 E(ANGL)=829.418 | | E(DIHE)=862.959 E(IMPR)=69.559 E(VDW )=873.501 E(ELEC)=-18110.223 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=33.604 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6369.095 E(kin)=4931.371 temperature=287.320 | | Etotal =-11300.467 grad(E)=28.943 E(BOND)=2001.731 E(ANGL)=1388.006 | | E(DIHE)=849.584 E(IMPR)=108.121 E(VDW )=697.289 E(ELEC)=-17987.730 | | E(HARM)=1595.406 E(CDIH)=9.952 E(NCS )=0.000 E(NOE )=37.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7470.824 E(kin)=4719.780 temperature=274.991 | | Etotal =-12190.605 grad(E)=26.773 E(BOND)=1716.924 E(ANGL)=1214.041 | | E(DIHE)=853.621 E(IMPR)=88.836 E(VDW )=774.980 E(ELEC)=-18126.194 | | E(HARM)=1245.399 E(CDIH)=8.285 E(NCS )=0.000 E(NOE )=33.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=862.939 E(kin)=228.193 temperature=13.295 | | Etotal =763.116 grad(E)=1.747 E(BOND)=143.964 E(ANGL)=143.965 | | E(DIHE)=6.094 E(IMPR)=8.553 E(VDW )=71.115 E(ELEC)=99.308 | | E(HARM)=555.897 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=3.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6387.995 E(kin)=5047.255 temperature=294.071 | | Etotal =-11435.250 grad(E)=29.384 E(BOND)=1913.001 E(ANGL)=1455.095 | | E(DIHE)=838.729 E(IMPR)=114.386 E(VDW )=884.977 E(ELEC)=-18173.809 | | E(HARM)=1490.333 E(CDIH)=6.845 E(NCS )=0.000 E(NOE )=35.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6400.138 E(kin)=5156.339 temperature=300.427 | | Etotal =-11556.477 grad(E)=28.294 E(BOND)=1869.842 E(ANGL)=1365.017 | | E(DIHE)=845.104 E(IMPR)=110.048 E(VDW )=786.468 E(ELEC)=-18025.115 | | E(HARM)=1447.143 E(CDIH)=9.699 E(NCS )=0.000 E(NOE )=35.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.527 E(kin)=122.767 temperature=7.153 | | Etotal =120.789 grad(E)=0.934 E(BOND)=89.432 E(ANGL)=79.385 | | E(DIHE)=5.779 E(IMPR)=3.126 E(VDW )=78.570 E(ELEC)=73.994 | | E(HARM)=42.897 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=3.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6935.481 E(kin)=4938.060 temperature=287.709 | | Etotal =-11873.541 grad(E)=27.533 E(BOND)=1793.383 E(ANGL)=1289.529 | | E(DIHE)=849.363 E(IMPR)=99.442 E(VDW )=780.724 E(ELEC)=-18075.654 | | E(HARM)=1346.271 E(CDIH)=8.992 E(NCS )=0.000 E(NOE )=34.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=812.108 E(kin)=284.987 temperature=16.604 | | Etotal =631.663 grad(E)=1.594 E(BOND)=142.154 E(ANGL)=138.609 | | E(DIHE)=7.308 E(IMPR)=12.408 E(VDW )=75.155 E(ELEC)=101.108 | | E(HARM)=406.947 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=3.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6411.630 E(kin)=5130.578 temperature=298.926 | | Etotal =-11542.209 grad(E)=28.188 E(BOND)=1899.314 E(ANGL)=1327.954 | | E(DIHE)=845.818 E(IMPR)=105.642 E(VDW )=755.088 E(ELEC)=-17920.922 | | E(HARM)=1408.308 E(CDIH)=7.650 E(NCS )=0.000 E(NOE )=28.938 | | 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)=-6417.361 E(kin)=5153.831 temperature=300.281 | | Etotal =-11571.192 grad(E)=28.217 E(BOND)=1858.210 E(ANGL)=1337.119 | | E(DIHE)=840.006 E(IMPR)=107.965 E(VDW )=808.286 E(ELEC)=-17988.125 | | E(HARM)=1417.631 E(CDIH)=8.939 E(NCS )=0.000 E(NOE )=38.779 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.644 E(kin)=110.558 temperature=6.442 | | Etotal =112.905 grad(E)=0.875 E(BOND)=74.608 E(ANGL)=65.028 | | E(DIHE)=4.772 E(IMPR)=5.306 E(VDW )=55.977 E(ELEC)=84.833 | | E(HARM)=29.990 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=6.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6762.774 E(kin)=5009.983 temperature=291.900 | | Etotal =-11772.758 grad(E)=27.761 E(BOND)=1814.992 E(ANGL)=1305.392 | | E(DIHE)=846.244 E(IMPR)=102.283 E(VDW )=789.911 E(ELEC)=-18046.478 | | E(HARM)=1370.058 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=35.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=707.007 E(kin)=261.850 temperature=15.256 | | Etotal =539.038 grad(E)=1.433 E(BOND)=127.519 E(ANGL)=121.331 | | E(DIHE)=7.915 E(IMPR)=11.321 E(VDW )=70.561 E(ELEC)=104.483 | | E(HARM)=334.418 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=5.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6558.702 E(kin)=5192.493 temperature=302.533 | | Etotal =-11751.195 grad(E)=27.351 E(BOND)=1766.167 E(ANGL)=1248.509 | | E(DIHE)=861.516 E(IMPR)=88.638 E(VDW )=783.381 E(ELEC)=-17837.448 | | E(HARM)=1296.066 E(CDIH)=6.850 E(NCS )=0.000 E(NOE )=35.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6493.033 E(kin)=5175.389 temperature=301.537 | | Etotal =-11668.422 grad(E)=28.091 E(BOND)=1846.990 E(ANGL)=1309.937 | | E(DIHE)=853.575 E(IMPR)=103.684 E(VDW )=802.865 E(ELEC)=-18018.948 | | E(HARM)=1390.289 E(CDIH)=7.829 E(NCS )=0.000 E(NOE )=35.357 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.944 E(kin)=73.316 temperature=4.272 | | Etotal =79.569 grad(E)=0.606 E(BOND)=73.637 E(ANGL)=51.403 | | E(DIHE)=3.883 E(IMPR)=6.771 E(VDW )=21.404 E(ELEC)=91.020 | | E(HARM)=43.334 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=6.184 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6695.339 E(kin)=5051.335 temperature=294.309 | | Etotal =-11746.674 grad(E)=27.844 E(BOND)=1822.991 E(ANGL)=1306.528 | | E(DIHE)=848.076 E(IMPR)=102.633 E(VDW )=793.150 E(ELEC)=-18039.595 | | E(HARM)=1375.115 E(CDIH)=8.688 E(NCS )=0.000 E(NOE )=35.739 | | 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 200 steps ----------------------- | E(kin)+E(total)=623.732 E(kin)=240.620 temperature=14.019 | | Etotal =470.686 grad(E)=1.285 E(BOND)=117.233 E(ANGL)=108.191 | | E(DIHE)=7.799 E(IMPR)=10.390 E(VDW )=62.290 E(ELEC)=101.984 | | E(HARM)=290.556 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=5.421 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16281 -2.97494 16.45406 velocity [A/ps] : 0.00973 -0.05335 0.02584 ang. mom. [amu A/ps] : 138207.89829-102417.90067 -56600.17557 kin. ener. [Kcal/mol] : 1.24144 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16281 -2.97494 16.45406 velocity [A/ps] : 0.04063 -0.01155 -0.01500 ang. mom. [amu A/ps] :-457018.99475 317317.18683 454200.28959 kin. ener. [Kcal/mol] : 0.69115 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16281 -2.97494 16.45406 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)=-6207.267 E(kin)=6839.994 temperature=398.523 | | Etotal =-13047.261 grad(E)=26.877 E(BOND)=1766.167 E(ANGL)=1248.509 | | E(DIHE)=861.516 E(IMPR)=88.638 E(VDW )=783.381 E(ELEC)=-17837.448 | | E(HARM)=0.000 E(CDIH)=6.850 E(NCS )=0.000 E(NOE )=35.125 | | 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 554518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2904.471 E(kin)=6616.005 temperature=385.472 | | Etotal =-9520.477 grad(E)=34.662 E(BOND)=2616.837 E(ANGL)=1839.758 | | E(DIHE)=837.402 E(IMPR)=125.257 E(VDW )=616.029 E(ELEC)=-17570.845 | | E(HARM)=1958.499 E(CDIH)=12.169 E(NCS )=0.000 E(NOE )=44.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4297.147 E(kin)=6324.150 temperature=368.468 | | Etotal =-10621.297 grad(E)=32.278 E(BOND)=2309.847 E(ANGL)=1623.280 | | E(DIHE)=849.668 E(IMPR)=108.097 E(VDW )=742.614 E(ELEC)=-17795.036 | | E(HARM)=1485.975 E(CDIH)=11.315 E(NCS )=0.000 E(NOE )=42.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1086.849 E(kin)=264.113 temperature=15.388 | | Etotal =956.402 grad(E)=1.755 E(BOND)=171.290 E(ANGL)=142.680 | | E(DIHE)=6.602 E(IMPR)=9.568 E(VDW )=83.631 E(ELEC)=141.355 | | E(HARM)=668.892 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=4.493 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2937.893 E(kin)=6798.820 temperature=396.124 | | Etotal =-9736.714 grad(E)=34.574 E(BOND)=2555.060 E(ANGL)=1936.603 | | E(DIHE)=842.623 E(IMPR)=129.585 E(VDW )=830.037 E(ELEC)=-17909.178 | | E(HARM)=1833.421 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=36.548 | | 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)=-2923.290 E(kin)=6876.090 temperature=400.626 | | Etotal =-9799.380 grad(E)=33.956 E(BOND)=2526.894 E(ANGL)=1801.328 | | E(DIHE)=840.088 E(IMPR)=123.432 E(VDW )=716.956 E(ELEC)=-17663.827 | | E(HARM)=1801.459 E(CDIH)=13.228 E(NCS )=0.000 E(NOE )=41.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.532 E(kin)=113.816 temperature=6.631 | | Etotal =113.410 grad(E)=0.761 E(BOND)=85.412 E(ANGL)=76.038 | | E(DIHE)=4.573 E(IMPR)=3.061 E(VDW )=70.862 E(ELEC)=101.848 | | E(HARM)=43.271 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=5.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3610.218 E(kin)=6600.120 temperature=384.547 | | Etotal =-10210.339 grad(E)=33.117 E(BOND)=2418.370 E(ANGL)=1712.304 | | E(DIHE)=844.878 E(IMPR)=115.765 E(VDW )=729.785 E(ELEC)=-17729.432 | | E(HARM)=1643.717 E(CDIH)=12.271 E(NCS )=0.000 E(NOE )=42.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1031.045 E(kin)=342.804 temperature=19.973 | | Etotal =795.406 grad(E)=1.592 E(BOND)=173.479 E(ANGL)=144.897 | | E(DIHE)=7.429 E(IMPR)=10.452 E(VDW )=78.565 E(ELEC)=139.575 | | E(HARM)=499.527 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=4.924 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3066.291 E(kin)=6886.289 temperature=401.220 | | Etotal =-9952.580 grad(E)=33.640 E(BOND)=2470.520 E(ANGL)=1741.209 | | E(DIHE)=865.878 E(IMPR)=113.898 E(VDW )=697.136 E(ELEC)=-17602.586 | | E(HARM)=1711.147 E(CDIH)=14.146 E(NCS )=0.000 E(NOE )=36.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3005.612 E(kin)=6888.108 temperature=401.326 | | Etotal =-9893.720 grad(E)=33.790 E(BOND)=2495.542 E(ANGL)=1803.561 | | E(DIHE)=855.044 E(IMPR)=119.352 E(VDW )=764.569 E(ELEC)=-17726.832 | | E(HARM)=1745.151 E(CDIH)=11.150 E(NCS )=0.000 E(NOE )=38.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.407 E(kin)=86.690 temperature=5.051 | | Etotal =92.687 grad(E)=0.531 E(BOND)=70.512 E(ANGL)=55.055 | | E(DIHE)=6.285 E(IMPR)=5.510 E(VDW )=58.162 E(ELEC)=82.170 | | E(HARM)=34.578 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=6.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3408.683 E(kin)=6696.116 temperature=390.140 | | Etotal =-10104.799 grad(E)=33.342 E(BOND)=2444.094 E(ANGL)=1742.723 | | E(DIHE)=848.266 E(IMPR)=116.960 E(VDW )=741.380 E(ELEC)=-17728.565 | | E(HARM)=1677.528 E(CDIH)=11.897 E(NCS )=0.000 E(NOE )=40.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=889.153 E(kin)=315.085 temperature=18.358 | | Etotal =668.521 grad(E)=1.372 E(BOND)=151.803 E(ANGL)=129.837 | | E(DIHE)=8.540 E(IMPR)=9.263 E(VDW )=74.239 E(ELEC)=123.449 | | E(HARM)=411.140 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=5.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3033.673 E(kin)=6968.748 temperature=406.024 | | Etotal =-10002.421 grad(E)=33.155 E(BOND)=2410.110 E(ANGL)=1705.860 | | E(DIHE)=873.766 E(IMPR)=106.178 E(VDW )=779.935 E(ELEC)=-17507.870 | | E(HARM)=1566.114 E(CDIH)=15.728 E(NCS )=0.000 E(NOE )=47.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3007.836 E(kin)=6861.540 temperature=399.778 | | Etotal =-9869.375 grad(E)=33.695 E(BOND)=2484.345 E(ANGL)=1761.710 | | E(DIHE)=869.799 E(IMPR)=118.049 E(VDW )=702.282 E(ELEC)=-17593.358 | | E(HARM)=1735.814 E(CDIH)=13.368 E(NCS )=0.000 E(NOE )=38.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.043 E(kin)=75.050 temperature=4.373 | | Etotal =79.415 grad(E)=0.372 E(BOND)=70.209 E(ANGL)=38.559 | | E(DIHE)=6.266 E(IMPR)=3.833 E(VDW )=27.342 E(ELEC)=46.376 | | E(HARM)=78.268 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=5.380 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3308.471 E(kin)=6737.472 temperature=392.550 | | Etotal =-10045.943 grad(E)=33.430 E(BOND)=2454.157 E(ANGL)=1747.470 | | E(DIHE)=853.649 E(IMPR)=117.232 E(VDW )=731.605 E(ELEC)=-17694.763 | | E(HARM)=1692.100 E(CDIH)=12.265 E(NCS )=0.000 E(NOE )=40.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=789.629 E(kin)=284.601 temperature=16.582 | | Etotal =589.202 grad(E)=1.213 E(BOND)=137.183 E(ANGL)=114.379 | | E(DIHE)=12.306 E(IMPR)=8.261 E(VDW )=67.875 E(ELEC)=124.077 | | E(HARM)=359.090 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=5.800 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15643 -2.97523 16.45956 velocity [A/ps] : 0.00321 0.00470 -0.01162 ang. mom. [amu A/ps] : -60534.09543 21845.66774 53421.75532 kin. ener. [Kcal/mol] : 0.05764 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15643 -2.97523 16.45956 velocity [A/ps] : -0.05513 0.01882 -0.01005 ang. mom. [amu A/ps] :-122132.71680-174770.82990 20775.69287 kin. ener. [Kcal/mol] : 1.20232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15643 -2.97523 16.45956 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)=-3095.596 E(kin)=8472.939 temperature=493.664 | | Etotal =-11568.535 grad(E)=32.656 E(BOND)=2410.110 E(ANGL)=1705.860 | | E(DIHE)=873.766 E(IMPR)=106.178 E(VDW )=779.935 E(ELEC)=-17507.870 | | E(HARM)=0.000 E(CDIH)=15.728 E(NCS )=0.000 E(NOE )=47.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=612.673 E(kin)=8381.815 temperature=488.355 | | Etotal =-7769.141 grad(E)=38.723 E(BOND)=3212.819 E(ANGL)=2218.309 | | E(DIHE)=833.951 E(IMPR)=148.354 E(VDW )=613.976 E(ELEC)=-17305.606 | | E(HARM)=2427.217 E(CDIH)=19.966 E(NCS )=0.000 E(NOE )=61.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-997.757 E(kin)=7972.659 temperature=464.516 | | Etotal =-8970.416 grad(E)=36.320 E(BOND)=2860.953 E(ANGL)=2027.690 | | E(DIHE)=856.139 E(IMPR)=127.952 E(VDW )=729.599 E(ELEC)=-17453.158 | | E(HARM)=1816.459 E(CDIH)=13.769 E(NCS )=0.000 E(NOE )=50.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1259.288 E(kin)=287.004 temperature=16.722 | | Etotal =1134.880 grad(E)=1.484 E(BOND)=204.553 E(ANGL)=140.412 | | E(DIHE)=9.335 E(IMPR)=8.135 E(VDW )=78.711 E(ELEC)=106.442 | | E(HARM)=836.541 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=6.604 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=429.029 E(kin)=8518.080 temperature=496.294 | | Etotal =-8089.050 grad(E)=38.214 E(BOND)=3178.629 E(ANGL)=2222.517 | | E(DIHE)=832.954 E(IMPR)=142.928 E(VDW )=811.810 E(ELEC)=-17544.822 | | E(HARM)=2195.634 E(CDIH)=17.844 E(NCS )=0.000 E(NOE )=53.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=513.886 E(kin)=8614.970 temperature=501.939 | | Etotal =-8101.084 grad(E)=38.022 E(BOND)=3091.638 E(ANGL)=2212.607 | | E(DIHE)=833.251 E(IMPR)=141.338 E(VDW )=674.203 E(ELEC)=-17276.462 | | E(HARM)=2157.259 E(CDIH)=13.689 E(NCS )=0.000 E(NOE )=51.396 | | 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 50 steps ----------------------- | E(kin)+E(total)=86.458 E(kin)=70.465 temperature=4.106 | | Etotal =99.623 grad(E)=0.319 E(BOND)=68.786 E(ANGL)=35.043 | | E(DIHE)=1.862 E(IMPR)=4.046 E(VDW )=75.648 E(ELEC)=104.694 | | E(HARM)=98.939 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=5.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-241.935 E(kin)=8293.815 temperature=483.228 | | Etotal =-8535.750 grad(E)=37.171 E(BOND)=2976.295 E(ANGL)=2120.148 | | E(DIHE)=844.695 E(IMPR)=134.645 E(VDW )=701.901 E(ELEC)=-17364.810 | | E(HARM)=1986.859 E(CDIH)=13.729 E(NCS )=0.000 E(NOE )=50.788 | | 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 100 steps ----------------------- | E(kin)+E(total)=1169.575 E(kin)=383.157 temperature=22.324 | | Etotal =915.354 grad(E)=1.370 E(BOND)=191.287 E(ANGL)=137.914 | | E(DIHE)=13.277 E(IMPR)=9.277 E(VDW )=82.013 E(ELEC)=137.662 | | E(HARM)=619.541 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=6.115 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=384.353 E(kin)=8556.141 temperature=498.512 | | Etotal =-8171.788 grad(E)=38.237 E(BOND)=3045.741 E(ANGL)=2237.481 | | E(DIHE)=835.936 E(IMPR)=129.944 E(VDW )=686.265 E(ELEC)=-17268.839 | | E(HARM)=2084.370 E(CDIH)=14.091 E(NCS )=0.000 E(NOE )=63.223 | | 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 50 steps ----------------------------- | E(kin)+E(total)=412.630 E(kin)=8590.617 temperature=500.520 | | Etotal =-8177.987 grad(E)=37.895 E(BOND)=3070.032 E(ANGL)=2181.827 | | E(DIHE)=831.631 E(IMPR)=133.230 E(VDW )=780.742 E(ELEC)=-17384.237 | | E(HARM)=2139.304 E(CDIH)=16.577 E(NCS )=0.000 E(NOE )=52.906 | | 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)=29.406 E(kin)=69.780 temperature=4.066 | | Etotal =71.788 grad(E)=0.339 E(BOND)=54.730 E(ANGL)=55.945 | | E(DIHE)=4.870 E(IMPR)=5.788 E(VDW )=36.713 E(ELEC)=71.770 | | E(HARM)=56.588 E(CDIH)=5.188 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23.747 E(kin)=8392.749 temperature=488.992 | | Etotal =-8416.496 grad(E)=37.412 E(BOND)=3007.541 E(ANGL)=2140.708 | | E(DIHE)=840.340 E(IMPR)=134.173 E(VDW )=728.181 E(ELEC)=-17371.286 | | E(HARM)=2037.674 E(CDIH)=14.678 E(NCS )=0.000 E(NOE )=51.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1003.712 E(kin)=345.068 temperature=20.105 | | Etotal =767.296 grad(E)=1.185 E(BOND)=165.363 E(ANGL)=120.702 | | E(DIHE)=12.781 E(IMPR)=8.306 E(VDW )=79.465 E(ELEC)=120.144 | | E(HARM)=511.976 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=6.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=368.004 E(kin)=8742.985 temperature=509.398 | | Etotal =-8374.982 grad(E)=37.099 E(BOND)=2985.810 E(ANGL)=2158.487 | | E(DIHE)=863.456 E(IMPR)=129.213 E(VDW )=702.340 E(ELEC)=-17237.247 | | E(HARM)=1950.046 E(CDIH)=17.801 E(NCS )=0.000 E(NOE )=55.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=420.155 E(kin)=8586.727 temperature=500.294 | | Etotal =-8166.573 grad(E)=37.846 E(BOND)=3050.517 E(ANGL)=2195.424 | | E(DIHE)=851.419 E(IMPR)=137.546 E(VDW )=685.850 E(ELEC)=-17261.899 | | E(HARM)=2105.507 E(CDIH)=16.303 E(NCS )=0.000 E(NOE )=52.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.510 E(kin)=77.633 temperature=4.523 | | Etotal =85.218 grad(E)=0.436 E(BOND)=67.156 E(ANGL)=51.524 | | E(DIHE)=7.621 E(IMPR)=3.534 E(VDW )=15.086 E(ELEC)=47.667 | | E(HARM)=64.465 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=4.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=87.229 E(kin)=8441.243 temperature=491.817 | | Etotal =-8354.015 grad(E)=37.521 E(BOND)=3018.285 E(ANGL)=2154.387 | | E(DIHE)=843.110 E(IMPR)=135.017 E(VDW )=717.598 E(ELEC)=-17343.939 | | E(HARM)=2054.632 E(CDIH)=15.085 E(NCS )=0.000 E(NOE )=51.811 | | 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 200 steps ----------------------- | E(kin)+E(total)=890.426 E(kin)=312.835 temperature=18.227 | | Etotal =674.599 grad(E)=1.066 E(BOND)=148.265 E(ANGL)=110.235 | | E(DIHE)=12.651 E(IMPR)=7.550 E(VDW )=71.616 E(ELEC)=116.780 | | E(HARM)=445.524 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=5.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : -0.04427 0.01447 0.02736 ang. mom. [amu A/ps] : -84265.04853 693869.49328 -62333.72133 kin. ener. [Kcal/mol] : 1.00398 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5758 SELRPN: 0 atoms have been selected out of 5758 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : -0.00117 -0.01714 0.01151 ang. mom. [amu A/ps] :-284461.17933-513090.68497 -86155.79743 kin. ener. [Kcal/mol] : 0.14710 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 14846 exclusions, 5050 interactions(1-4) and 9796 GB exclusions NBONDS: found 555613 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)=95.132 E(kin)=8693.248 temperature=506.500 | | Etotal =-8598.116 grad(E)=36.662 E(BOND)=2985.810 E(ANGL)=2158.487 | | E(DIHE)=2590.367 E(IMPR)=129.213 E(VDW )=702.340 E(ELEC)=-17237.247 | | E(HARM)=0.000 E(CDIH)=17.801 E(NCS )=0.000 E(NOE )=55.114 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-371.281 E(kin)=8674.245 temperature=505.393 | | Etotal =-9045.527 grad(E)=36.303 E(BOND)=2859.185 E(ANGL)=2396.666 | | E(DIHE)=2185.991 E(IMPR)=170.702 E(VDW )=682.200 E(ELEC)=-17420.824 | | E(HARM)=0.000 E(CDIH)=15.285 E(NCS )=0.000 E(NOE )=65.269 | | 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)=-89.895 E(kin)=8638.812 temperature=503.328 | | Etotal =-8728.707 grad(E)=36.463 E(BOND)=2909.111 E(ANGL)=2320.022 | | E(DIHE)=2317.531 E(IMPR)=164.140 E(VDW )=800.904 E(ELEC)=-17320.433 | | E(HARM)=0.000 E(CDIH)=19.011 E(NCS )=0.000 E(NOE )=61.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.112 E(kin)=97.194 temperature=5.663 | | Etotal =170.920 grad(E)=0.263 E(BOND)=60.302 E(ANGL)=96.935 | | E(DIHE)=114.972 E(IMPR)=13.489 E(VDW )=73.268 E(ELEC)=61.067 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=6.493 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-813.132 E(kin)=8595.660 temperature=500.814 | | Etotal =-9408.793 grad(E)=35.890 E(BOND)=2687.152 E(ANGL)=2421.629 | | E(DIHE)=2077.387 E(IMPR)=199.074 E(VDW )=503.562 E(ELEC)=-17382.224 | | E(HARM)=0.000 E(CDIH)=21.181 E(NCS )=0.000 E(NOE )=63.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-664.643 E(kin)=8633.481 temperature=503.018 | | Etotal =-9298.124 grad(E)=35.985 E(BOND)=2820.012 E(ANGL)=2378.738 | | E(DIHE)=2106.108 E(IMPR)=185.715 E(VDW )=558.744 E(ELEC)=-17437.937 | | E(HARM)=0.000 E(CDIH)=22.578 E(NCS )=0.000 E(NOE )=67.918 | | 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)=113.846 E(kin)=68.840 temperature=4.011 | | Etotal =95.680 grad(E)=0.220 E(BOND)=68.950 E(ANGL)=51.521 | | E(DIHE)=31.713 E(IMPR)=9.367 E(VDW )=52.936 E(ELEC)=39.452 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=4.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-377.269 E(kin)=8636.147 temperature=503.173 | | Etotal =-9013.415 grad(E)=36.224 E(BOND)=2864.562 E(ANGL)=2349.380 | | E(DIHE)=2211.819 E(IMPR)=174.928 E(VDW )=679.824 E(ELEC)=-17379.185 | | E(HARM)=0.000 E(CDIH)=20.794 E(NCS )=0.000 E(NOE )=64.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=311.273 E(kin)=84.261 temperature=4.909 | | Etotal =316.612 grad(E)=0.341 E(BOND)=78.612 E(ANGL)=82.989 | | E(DIHE)=135.230 E(IMPR)=15.850 E(VDW )=136.914 E(ELEC)=78.068 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=6.734 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1103.324 E(kin)=8617.296 temperature=502.075 | | Etotal =-9720.620 grad(E)=35.796 E(BOND)=2658.529 E(ANGL)=2521.036 | | E(DIHE)=2046.105 E(IMPR)=197.181 E(VDW )=618.613 E(ELEC)=-17859.879 | | E(HARM)=0.000 E(CDIH)=23.094 E(NCS )=0.000 E(NOE )=74.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-954.896 E(kin)=8619.662 temperature=502.213 | | Etotal =-9574.558 grad(E)=35.706 E(BOND)=2775.137 E(ANGL)=2441.131 | | E(DIHE)=2035.092 E(IMPR)=200.900 E(VDW )=527.181 E(ELEC)=-17643.967 | | E(HARM)=0.000 E(CDIH)=17.072 E(NCS )=0.000 E(NOE )=72.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.396 E(kin)=49.006 temperature=2.855 | | Etotal =105.471 grad(E)=0.259 E(BOND)=56.670 E(ANGL)=45.495 | | E(DIHE)=17.373 E(IMPR)=4.479 E(VDW )=34.938 E(ELEC)=137.537 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=7.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-569.811 E(kin)=8630.652 temperature=502.853 | | Etotal =-9200.463 grad(E)=36.051 E(BOND)=2834.753 E(ANGL)=2379.963 | | E(DIHE)=2152.910 E(IMPR)=183.585 E(VDW )=628.943 E(ELEC)=-17467.446 | | E(HARM)=0.000 E(CDIH)=19.554 E(NCS )=0.000 E(NOE )=67.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=376.277 E(kin)=74.794 temperature=4.358 | | Etotal =374.847 grad(E)=0.399 E(BOND)=83.471 E(ANGL)=84.570 | | E(DIHE)=138.681 E(IMPR)=18.002 E(VDW )=134.468 E(ELEC)=161.085 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=8.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1359.153 E(kin)=8675.296 temperature=505.454 | | Etotal =-10034.449 grad(E)=35.105 E(BOND)=2609.699 E(ANGL)=2430.575 | | E(DIHE)=1956.312 E(IMPR)=192.945 E(VDW )=565.278 E(ELEC)=-17884.730 | | E(HARM)=0.000 E(CDIH)=28.322 E(NCS )=0.000 E(NOE )=67.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1220.456 E(kin)=8613.083 temperature=501.829 | | Etotal =-9833.539 grad(E)=35.435 E(BOND)=2746.842 E(ANGL)=2454.746 | | E(DIHE)=1996.495 E(IMPR)=200.650 E(VDW )=653.906 E(ELEC)=-17983.864 | | E(HARM)=0.000 E(CDIH)=21.062 E(NCS )=0.000 E(NOE )=76.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.995 E(kin)=47.703 temperature=2.779 | | Etotal =79.380 grad(E)=0.146 E(BOND)=52.539 E(ANGL)=28.137 | | E(DIHE)=20.934 E(IMPR)=8.529 E(VDW )=34.413 E(ELEC)=53.124 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=5.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-732.472 E(kin)=8626.260 temperature=502.597 | | Etotal =-9358.732 grad(E)=35.897 E(BOND)=2812.775 E(ANGL)=2398.659 | | E(DIHE)=2113.806 E(IMPR)=187.851 E(VDW )=635.184 E(ELEC)=-17596.550 | | E(HARM)=0.000 E(CDIH)=19.931 E(NCS )=0.000 E(NOE )=69.611 | | 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 200 steps ----------------------- | E(kin)+E(total)=431.649 E(kin)=69.443 temperature=4.046 | | Etotal =426.738 grad(E)=0.443 E(BOND)=85.818 E(ANGL)=81.306 | | E(DIHE)=138.280 E(IMPR)=17.772 E(VDW )=118.212 E(ELEC)=264.898 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=8.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1476.538 E(kin)=8628.928 temperature=502.753 | | Etotal =-10105.466 grad(E)=35.074 E(BOND)=2664.287 E(ANGL)=2326.522 | | E(DIHE)=1994.606 E(IMPR)=191.070 E(VDW )=546.224 E(ELEC)=-17924.430 | | E(HARM)=0.000 E(CDIH)=21.406 E(NCS )=0.000 E(NOE )=74.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1411.007 E(kin)=8594.832 temperature=500.766 | | Etotal =-10005.839 grad(E)=35.247 E(BOND)=2719.352 E(ANGL)=2362.293 | | E(DIHE)=1978.754 E(IMPR)=202.251 E(VDW )=535.162 E(ELEC)=-17898.633 | | E(HARM)=0.000 E(CDIH)=21.341 E(NCS )=0.000 E(NOE )=73.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.684 E(kin)=48.313 temperature=2.815 | | Etotal =53.708 grad(E)=0.163 E(BOND)=43.813 E(ANGL)=49.331 | | E(DIHE)=13.970 E(IMPR)=8.665 E(VDW )=23.984 E(ELEC)=32.573 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=10.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-868.179 E(kin)=8619.974 temperature=502.231 | | Etotal =-9488.153 grad(E)=35.767 E(BOND)=2794.091 E(ANGL)=2391.386 | | E(DIHE)=2086.796 E(IMPR)=190.731 E(VDW )=615.179 E(ELEC)=-17656.967 | | E(HARM)=0.000 E(CDIH)=20.213 E(NCS )=0.000 E(NOE )=70.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=472.063 E(kin)=66.954 temperature=3.901 | | Etotal =461.802 grad(E)=0.480 E(BOND)=87.591 E(ANGL)=77.375 | | E(DIHE)=135.108 E(IMPR)=17.345 E(VDW )=113.557 E(ELEC)=266.363 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=9.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1762.464 E(kin)=8571.415 temperature=499.402 | | Etotal =-10333.879 grad(E)=35.357 E(BOND)=2731.306 E(ANGL)=2358.274 | | E(DIHE)=1947.824 E(IMPR)=212.377 E(VDW )=632.115 E(ELEC)=-18321.891 | | E(HARM)=0.000 E(CDIH)=19.278 E(NCS )=0.000 E(NOE )=86.838 | | 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)=-1629.952 E(kin)=8617.525 temperature=502.088 | | Etotal =-10247.477 grad(E)=35.114 E(BOND)=2708.570 E(ANGL)=2370.531 | | E(DIHE)=1968.739 E(IMPR)=194.064 E(VDW )=553.946 E(ELEC)=-18133.467 | | E(HARM)=0.000 E(CDIH)=20.826 E(NCS )=0.000 E(NOE )=69.315 | | 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)=88.727 E(kin)=52.023 temperature=3.031 | | Etotal =99.003 grad(E)=0.281 E(BOND)=55.141 E(ANGL)=32.344 | | E(DIHE)=10.024 E(IMPR)=9.170 E(VDW )=53.531 E(ELEC)=123.917 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=7.061 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-995.141 E(kin)=8619.566 temperature=502.207 | | Etotal =-9614.707 grad(E)=35.658 E(BOND)=2779.837 E(ANGL)=2387.910 | | E(DIHE)=2067.120 E(IMPR)=191.287 E(VDW )=604.974 E(ELEC)=-17736.384 | | E(HARM)=0.000 E(CDIH)=20.315 E(NCS )=0.000 E(NOE )=70.233 | | 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 300 steps ----------------------- | E(kin)+E(total)=517.312 E(kin)=64.711 temperature=3.770 | | Etotal =509.343 grad(E)=0.514 E(BOND)=88.972 E(ANGL)=72.276 | | E(DIHE)=131.013 E(IMPR)=16.318 E(VDW )=108.371 E(ELEC)=305.318 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=8.858 | | 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 588708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1920.229 E(kin)=8656.175 temperature=504.340 | | Etotal =-10576.404 grad(E)=34.418 E(BOND)=2722.003 E(ANGL)=2273.598 | | E(DIHE)=1956.590 E(IMPR)=198.796 E(VDW )=628.298 E(ELEC)=-18449.087 | | E(HARM)=0.000 E(CDIH)=17.179 E(NCS )=0.000 E(NOE )=76.219 | | 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)=-1860.023 E(kin)=8599.677 temperature=501.048 | | Etotal =-10459.701 grad(E)=34.900 E(BOND)=2690.766 E(ANGL)=2385.356 | | E(DIHE)=1961.041 E(IMPR)=198.569 E(VDW )=630.137 E(ELEC)=-18428.045 | | E(HARM)=0.000 E(CDIH)=18.492 E(NCS )=0.000 E(NOE )=83.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.012 E(kin)=42.711 temperature=2.488 | | Etotal =56.163 grad(E)=0.274 E(BOND)=52.705 E(ANGL)=33.161 | | E(DIHE)=8.514 E(IMPR)=7.206 E(VDW )=26.235 E(ELEC)=62.500 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=6.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1118.696 E(kin)=8616.725 temperature=502.042 | | Etotal =-9735.421 grad(E)=35.550 E(BOND)=2767.113 E(ANGL)=2387.545 | | E(DIHE)=2051.966 E(IMPR)=192.327 E(VDW )=608.569 E(ELEC)=-17835.192 | | E(HARM)=0.000 E(CDIH)=20.055 E(NCS )=0.000 E(NOE )=72.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=566.792 E(kin)=62.437 temperature=3.638 | | Etotal =557.001 grad(E)=0.554 E(BOND)=90.297 E(ANGL)=68.084 | | E(DIHE)=126.888 E(IMPR)=15.561 E(VDW )=101.205 E(ELEC)=372.879 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=9.840 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1955.899 E(kin)=8593.614 temperature=500.695 | | Etotal =-10549.513 grad(E)=34.624 E(BOND)=2689.623 E(ANGL)=2375.814 | | E(DIHE)=1959.237 E(IMPR)=190.886 E(VDW )=640.994 E(ELEC)=-18500.105 | | E(HARM)=0.000 E(CDIH)=25.431 E(NCS )=0.000 E(NOE )=68.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1971.541 E(kin)=8585.728 temperature=500.236 | | Etotal =-10557.270 grad(E)=34.829 E(BOND)=2674.286 E(ANGL)=2345.705 | | E(DIHE)=1967.111 E(IMPR)=196.334 E(VDW )=625.621 E(ELEC)=-18461.547 | | E(HARM)=0.000 E(CDIH)=22.169 E(NCS )=0.000 E(NOE )=73.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.026 E(kin)=35.745 temperature=2.083 | | Etotal =33.185 grad(E)=0.162 E(BOND)=36.488 E(ANGL)=46.883 | | E(DIHE)=7.782 E(IMPR)=7.703 E(VDW )=28.798 E(ELEC)=22.181 | | E(HARM)=0.000 E(CDIH)=7.082 E(NCS )=0.000 E(NOE )=6.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1225.302 E(kin)=8612.850 temperature=501.816 | | Etotal =-9838.152 grad(E)=35.460 E(BOND)=2755.509 E(ANGL)=2382.315 | | E(DIHE)=2041.359 E(IMPR)=192.828 E(VDW )=610.700 E(ELEC)=-17913.487 | | E(HARM)=0.000 E(CDIH)=20.319 E(NCS )=0.000 E(NOE )=72.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=600.575 E(kin)=60.629 temperature=3.532 | | Etotal =587.777 grad(E)=0.574 E(BOND)=90.792 E(ANGL)=67.247 | | E(DIHE)=121.996 E(IMPR)=14.868 E(VDW )=95.381 E(ELEC)=405.747 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=9.510 | | 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 607749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2007.865 E(kin)=8656.664 temperature=504.369 | | Etotal =-10664.530 grad(E)=34.457 E(BOND)=2673.766 E(ANGL)=2318.901 | | E(DIHE)=1966.156 E(IMPR)=201.535 E(VDW )=542.772 E(ELEC)=-18452.866 | | E(HARM)=0.000 E(CDIH)=15.406 E(NCS )=0.000 E(NOE )=69.801 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1984.198 E(kin)=8589.354 temperature=500.447 | | Etotal =-10573.553 grad(E)=34.837 E(BOND)=2674.359 E(ANGL)=2357.198 | | E(DIHE)=1960.140 E(IMPR)=192.824 E(VDW )=588.339 E(ELEC)=-18441.019 | | E(HARM)=0.000 E(CDIH)=21.785 E(NCS )=0.000 E(NOE )=72.822 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.896 E(kin)=55.977 temperature=3.261 | | Etotal =57.742 grad(E)=0.271 E(BOND)=45.998 E(ANGL)=47.789 | | E(DIHE)=20.089 E(IMPR)=6.656 E(VDW )=27.943 E(ELEC)=33.364 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=6.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1309.623 E(kin)=8610.240 temperature=501.664 | | Etotal =-9919.863 grad(E)=35.391 E(BOND)=2746.493 E(ANGL)=2379.524 | | E(DIHE)=2032.335 E(IMPR)=192.827 E(VDW )=608.216 E(ELEC)=-17972.101 | | E(HARM)=0.000 E(CDIH)=20.482 E(NCS )=0.000 E(NOE )=72.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=614.467 E(kin)=60.581 temperature=3.530 | | Etotal =600.732 grad(E)=0.582 E(BOND)=90.624 E(ANGL)=65.847 | | E(DIHE)=118.008 E(IMPR)=14.192 E(VDW )=90.680 E(ELEC)=417.070 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=9.189 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2169.490 E(kin)=8604.194 temperature=501.312 | | Etotal =-10773.684 grad(E)=34.688 E(BOND)=2644.044 E(ANGL)=2384.707 | | E(DIHE)=1963.430 E(IMPR)=210.001 E(VDW )=604.849 E(ELEC)=-18655.859 | | E(HARM)=0.000 E(CDIH)=17.827 E(NCS )=0.000 E(NOE )=57.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2056.412 E(kin)=8601.314 temperature=501.144 | | Etotal =-10657.726 grad(E)=34.819 E(BOND)=2668.891 E(ANGL)=2376.950 | | E(DIHE)=1958.615 E(IMPR)=210.721 E(VDW )=613.408 E(ELEC)=-18572.239 | | E(HARM)=0.000 E(CDIH)=19.723 E(NCS )=0.000 E(NOE )=66.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.562 E(kin)=52.993 temperature=3.088 | | Etotal =80.595 grad(E)=0.274 E(BOND)=37.101 E(ANGL)=44.261 | | E(DIHE)=7.349 E(IMPR)=6.699 E(VDW )=63.300 E(ELEC)=55.583 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=9.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1384.302 E(kin)=8609.347 temperature=501.612 | | Etotal =-9993.649 grad(E)=35.333 E(BOND)=2738.733 E(ANGL)=2379.267 | | E(DIHE)=2024.963 E(IMPR)=194.617 E(VDW )=608.735 E(ELEC)=-18032.115 | | E(HARM)=0.000 E(CDIH)=20.406 E(NCS )=0.000 E(NOE )=71.746 | | E(COUP)=0.000 E(CARB)=0.000 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)=624.725 E(kin)=59.926 temperature=3.491 | | Etotal =611.916 grad(E)=0.585 E(BOND)=89.840 E(ANGL)=64.021 | | E(DIHE)=114.139 E(IMPR)=14.648 E(VDW )=88.338 E(ELEC)=435.059 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=9.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2179.856 E(kin)=8510.935 temperature=495.878 | | Etotal =-10690.791 grad(E)=34.899 E(BOND)=2682.960 E(ANGL)=2436.877 | | E(DIHE)=1895.893 E(IMPR)=197.531 E(VDW )=638.496 E(ELEC)=-18611.954 | | E(HARM)=0.000 E(CDIH)=22.773 E(NCS )=0.000 E(NOE )=46.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2166.359 E(kin)=8581.374 temperature=499.982 | | Etotal =-10747.733 grad(E)=34.763 E(BOND)=2665.624 E(ANGL)=2369.010 | | E(DIHE)=1925.665 E(IMPR)=203.295 E(VDW )=613.623 E(ELEC)=-18606.087 | | E(HARM)=0.000 E(CDIH)=22.340 E(NCS )=0.000 E(NOE )=58.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.533 E(kin)=43.085 temperature=2.510 | | Etotal =43.307 grad(E)=0.215 E(BOND)=50.240 E(ANGL)=27.381 | | E(DIHE)=23.042 E(IMPR)=8.092 E(VDW )=10.201 E(ELEC)=43.658 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=5.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1455.398 E(kin)=8606.804 temperature=501.464 | | Etotal =-10062.202 grad(E)=35.282 E(BOND)=2732.086 E(ANGL)=2378.335 | | E(DIHE)=2015.936 E(IMPR)=195.406 E(VDW )=609.179 E(ELEC)=-18084.294 | | E(HARM)=0.000 E(CDIH)=20.582 E(NCS )=0.000 E(NOE )=70.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=636.686 E(kin)=59.144 temperature=3.446 | | Etotal =622.548 grad(E)=0.585 E(BOND)=89.491 E(ANGL)=61.668 | | E(DIHE)=112.723 E(IMPR)=14.396 E(VDW )=84.295 E(ELEC)=446.620 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=9.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2313.736 E(kin)=8610.394 temperature=501.673 | | Etotal =-10924.130 grad(E)=34.259 E(BOND)=2594.209 E(ANGL)=2342.794 | | E(DIHE)=1957.598 E(IMPR)=209.779 E(VDW )=593.113 E(ELEC)=-18712.892 | | E(HARM)=0.000 E(CDIH)=31.615 E(NCS )=0.000 E(NOE )=59.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2228.114 E(kin)=8598.465 temperature=500.978 | | Etotal =-10826.579 grad(E)=34.797 E(BOND)=2658.038 E(ANGL)=2371.689 | | E(DIHE)=1919.027 E(IMPR)=198.786 E(VDW )=606.596 E(ELEC)=-18664.590 | | E(HARM)=0.000 E(CDIH)=23.079 E(NCS )=0.000 E(NOE )=60.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.898 E(kin)=48.634 temperature=2.834 | | Etotal =73.030 grad(E)=0.236 E(BOND)=48.350 E(ANGL)=36.419 | | E(DIHE)=23.037 E(IMPR)=3.757 E(VDW )=20.160 E(ELEC)=50.965 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=6.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1519.791 E(kin)=8606.109 temperature=501.423 | | Etotal =-10125.900 grad(E)=35.241 E(BOND)=2725.916 E(ANGL)=2377.781 | | E(DIHE)=2007.860 E(IMPR)=195.687 E(VDW )=608.964 E(ELEC)=-18132.652 | | E(HARM)=0.000 E(CDIH)=20.790 E(NCS )=0.000 E(NOE )=69.754 | | 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 600 steps ----------------------- | E(kin)+E(total)=646.112 E(kin)=58.386 temperature=3.402 | | Etotal =632.729 grad(E)=0.580 E(BOND)=89.190 E(ANGL)=60.000 | | E(DIHE)=111.397 E(IMPR)=13.857 E(VDW )=80.919 E(ELEC)=456.932 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=10.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2337.327 E(kin)=8492.815 temperature=494.822 | | Etotal =-10830.141 grad(E)=35.149 E(BOND)=2725.636 E(ANGL)=2356.405 | | E(DIHE)=1912.900 E(IMPR)=197.578 E(VDW )=581.056 E(ELEC)=-18689.690 | | E(HARM)=0.000 E(CDIH)=26.477 E(NCS )=0.000 E(NOE )=59.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2274.073 E(kin)=8585.013 temperature=500.194 | | Etotal =-10859.086 grad(E)=34.782 E(BOND)=2660.290 E(ANGL)=2327.531 | | E(DIHE)=1924.561 E(IMPR)=186.805 E(VDW )=563.503 E(ELEC)=-18611.099 | | E(HARM)=0.000 E(CDIH)=24.774 E(NCS )=0.000 E(NOE )=64.548 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.474 E(kin)=59.666 temperature=3.476 | | Etotal =75.381 grad(E)=0.253 E(BOND)=41.182 E(ANGL)=47.023 | | E(DIHE)=14.493 E(IMPR)=9.508 E(VDW )=29.810 E(ELEC)=57.731 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=7.009 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1577.813 E(kin)=8604.486 temperature=501.329 | | Etotal =-10182.299 grad(E)=35.206 E(BOND)=2720.868 E(ANGL)=2373.915 | | E(DIHE)=2001.452 E(IMPR)=195.004 E(VDW )=605.467 E(ELEC)=-18169.456 | | E(HARM)=0.000 E(CDIH)=21.096 E(NCS )=0.000 E(NOE )=69.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=652.636 E(kin)=58.755 temperature=3.423 | | Etotal =638.872 grad(E)=0.575 E(BOND)=88.200 E(ANGL)=60.601 | | E(DIHE)=109.378 E(IMPR)=13.777 E(VDW )=79.116 E(ELEC)=457.424 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=9.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2390.417 E(kin)=8512.605 temperature=495.975 | | Etotal =-10903.022 grad(E)=34.949 E(BOND)=2662.807 E(ANGL)=2319.086 | | E(DIHE)=1909.068 E(IMPR)=209.799 E(VDW )=579.724 E(ELEC)=-18665.072 | | E(HARM)=0.000 E(CDIH)=29.650 E(NCS )=0.000 E(NOE )=51.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2373.167 E(kin)=8587.910 temperature=500.363 | | Etotal =-10961.076 grad(E)=34.691 E(BOND)=2649.104 E(ANGL)=2324.768 | | E(DIHE)=1898.917 E(IMPR)=203.604 E(VDW )=535.818 E(ELEC)=-18656.627 | | E(HARM)=0.000 E(CDIH)=24.364 E(NCS )=0.000 E(NOE )=58.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.578 E(kin)=47.238 temperature=2.752 | | Etotal =49.120 grad(E)=0.223 E(BOND)=39.489 E(ANGL)=27.311 | | E(DIHE)=11.936 E(IMPR)=10.445 E(VDW )=25.395 E(ELEC)=22.040 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=4.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1634.624 E(kin)=8603.302 temperature=501.260 | | Etotal =-10237.926 grad(E)=35.169 E(BOND)=2715.742 E(ANGL)=2370.405 | | E(DIHE)=1994.128 E(IMPR)=195.618 E(VDW )=600.492 E(ELEC)=-18204.254 | | E(HARM)=0.000 E(CDIH)=21.330 E(NCS )=0.000 E(NOE )=68.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=661.455 E(kin)=58.166 temperature=3.389 | | Etotal =647.612 grad(E)=0.572 E(BOND)=87.616 E(ANGL)=60.196 | | E(DIHE)=108.704 E(IMPR)=13.746 E(VDW )=78.613 E(ELEC)=458.332 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=10.018 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2459.464 E(kin)=8578.152 temperature=499.794 | | Etotal =-11037.616 grad(E)=34.531 E(BOND)=2657.898 E(ANGL)=2371.681 | | E(DIHE)=1902.900 E(IMPR)=198.307 E(VDW )=525.838 E(ELEC)=-18776.783 | | E(HARM)=0.000 E(CDIH)=6.912 E(NCS )=0.000 E(NOE )=75.632 | | 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)=-2377.686 E(kin)=8591.806 temperature=500.590 | | Etotal =-10969.493 grad(E)=34.687 E(BOND)=2649.547 E(ANGL)=2377.642 | | E(DIHE)=1902.804 E(IMPR)=204.521 E(VDW )=529.944 E(ELEC)=-18715.399 | | E(HARM)=0.000 E(CDIH)=20.964 E(NCS )=0.000 E(NOE )=60.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.877 E(kin)=56.001 temperature=3.263 | | Etotal =70.703 grad(E)=0.258 E(BOND)=48.883 E(ANGL)=41.225 | | E(DIHE)=8.199 E(IMPR)=4.693 E(VDW )=29.754 E(ELEC)=35.769 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=9.436 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1684.162 E(kin)=8602.536 temperature=501.215 | | Etotal =-10286.697 grad(E)=35.137 E(BOND)=2711.329 E(ANGL)=2370.887 | | E(DIHE)=1988.040 E(IMPR)=196.212 E(VDW )=595.789 E(ELEC)=-18238.330 | | E(HARM)=0.000 E(CDIH)=21.305 E(NCS )=0.000 E(NOE )=68.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=665.440 E(kin)=58.095 temperature=3.385 | | Etotal =651.978 grad(E)=0.570 E(BOND)=87.159 E(ANGL)=59.149 | | E(DIHE)=107.481 E(IMPR)=13.519 E(VDW )=78.337 E(ELEC)=460.875 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=10.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2370.219 E(kin)=8629.709 temperature=502.798 | | Etotal =-10999.928 grad(E)=33.958 E(BOND)=2579.742 E(ANGL)=2311.060 | | E(DIHE)=1911.423 E(IMPR)=195.452 E(VDW )=407.058 E(ELEC)=-18494.697 | | E(HARM)=0.000 E(CDIH)=28.395 E(NCS )=0.000 E(NOE )=61.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2403.951 E(kin)=8570.353 temperature=499.340 | | Etotal =-10974.304 grad(E)=34.620 E(BOND)=2635.751 E(ANGL)=2332.678 | | E(DIHE)=1909.202 E(IMPR)=204.967 E(VDW )=489.289 E(ELEC)=-18631.270 | | E(HARM)=0.000 E(CDIH)=21.577 E(NCS )=0.000 E(NOE )=63.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.307 E(kin)=52.256 temperature=3.045 | | Etotal =70.186 grad(E)=0.351 E(BOND)=46.619 E(ANGL)=47.520 | | E(DIHE)=9.108 E(IMPR)=5.625 E(VDW )=38.519 E(ELEC)=72.946 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=8.677 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1729.148 E(kin)=8600.524 temperature=501.098 | | Etotal =-10329.673 grad(E)=35.105 E(BOND)=2706.605 E(ANGL)=2368.499 | | E(DIHE)=1983.113 E(IMPR)=196.759 E(VDW )=589.133 E(ELEC)=-18262.889 | | E(HARM)=0.000 E(CDIH)=21.322 E(NCS )=0.000 E(NOE )=67.785 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=667.570 E(kin)=58.270 temperature=3.395 | | Etotal =653.085 grad(E)=0.573 E(BOND)=87.134 E(ANGL)=59.217 | | E(DIHE)=105.828 E(IMPR)=13.334 E(VDW )=80.688 E(ELEC)=456.628 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=10.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2516.649 E(kin)=8567.526 temperature=499.175 | | Etotal =-11084.175 grad(E)=34.710 E(BOND)=2666.607 E(ANGL)=2290.393 | | E(DIHE)=1922.188 E(IMPR)=212.526 E(VDW )=416.175 E(ELEC)=-18676.683 | | E(HARM)=0.000 E(CDIH)=17.096 E(NCS )=0.000 E(NOE )=67.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2371.687 E(kin)=8601.761 temperature=501.170 | | Etotal =-10973.447 grad(E)=34.552 E(BOND)=2634.932 E(ANGL)=2323.382 | | E(DIHE)=1914.549 E(IMPR)=202.097 E(VDW )=433.914 E(ELEC)=-18571.701 | | E(HARM)=0.000 E(CDIH)=23.718 E(NCS )=0.000 E(NOE )=65.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.364 E(kin)=53.504 temperature=3.117 | | Etotal =93.078 grad(E)=0.289 E(BOND)=46.609 E(ANGL)=32.383 | | E(DIHE)=7.711 E(IMPR)=4.268 E(VDW )=34.552 E(ELEC)=65.928 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=7.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1766.945 E(kin)=8600.597 temperature=501.102 | | Etotal =-10367.542 grad(E)=35.072 E(BOND)=2702.389 E(ANGL)=2365.845 | | E(DIHE)=1979.079 E(IMPR)=197.073 E(VDW )=580.002 E(ELEC)=-18281.054 | | E(HARM)=0.000 E(CDIH)=21.463 E(NCS )=0.000 E(NOE )=67.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=665.196 E(kin)=58.001 temperature=3.379 | | Etotal =651.832 grad(E)=0.575 E(BOND)=86.937 E(ANGL)=58.947 | | E(DIHE)=103.945 E(IMPR)=13.038 E(VDW )=86.785 E(ELEC)=449.199 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=10.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2394.354 E(kin)=8623.102 temperature=502.413 | | Etotal =-11017.455 grad(E)=34.454 E(BOND)=2614.617 E(ANGL)=2397.292 | | E(DIHE)=1846.315 E(IMPR)=203.229 E(VDW )=425.521 E(ELEC)=-18594.420 | | E(HARM)=0.000 E(CDIH)=25.103 E(NCS )=0.000 E(NOE )=64.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2464.410 E(kin)=8565.746 temperature=499.071 | | Etotal =-11030.156 grad(E)=34.405 E(BOND)=2605.240 E(ANGL)=2349.870 | | E(DIHE)=1882.559 E(IMPR)=203.554 E(VDW )=409.254 E(ELEC)=-18570.135 | | E(HARM)=0.000 E(CDIH)=21.398 E(NCS )=0.000 E(NOE )=68.104 | | 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)=58.703 E(kin)=49.702 temperature=2.896 | | Etotal =74.450 grad(E)=0.233 E(BOND)=43.052 E(ANGL)=42.153 | | E(DIHE)=24.877 E(IMPR)=8.156 E(VDW )=16.518 E(ELEC)=61.951 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=8.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1805.693 E(kin)=8598.661 temperature=500.989 | | Etotal =-10404.354 grad(E)=35.035 E(BOND)=2696.992 E(ANGL)=2364.958 | | E(DIHE)=1973.717 E(IMPR)=197.433 E(VDW )=570.516 E(ELEC)=-18297.114 | | E(HARM)=0.000 E(CDIH)=21.460 E(NCS )=0.000 E(NOE )=67.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=666.047 E(kin)=58.122 temperature=3.386 | | Etotal =651.633 grad(E)=0.582 E(BOND)=87.956 E(ANGL)=58.256 | | E(DIHE)=103.573 E(IMPR)=12.901 E(VDW )=93.049 E(ELEC)=441.778 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=9.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2379.878 E(kin)=8635.195 temperature=503.118 | | Etotal =-11015.073 grad(E)=34.640 E(BOND)=2634.857 E(ANGL)=2339.324 | | E(DIHE)=1918.017 E(IMPR)=197.106 E(VDW )=333.875 E(ELEC)=-18523.714 | | E(HARM)=0.000 E(CDIH)=18.000 E(NCS )=0.000 E(NOE )=67.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2434.257 E(kin)=8581.995 temperature=500.018 | | Etotal =-11016.252 grad(E)=34.507 E(BOND)=2619.318 E(ANGL)=2348.551 | | E(DIHE)=1905.234 E(IMPR)=195.893 E(VDW )=420.707 E(ELEC)=-18600.570 | | E(HARM)=0.000 E(CDIH)=23.966 E(NCS )=0.000 E(NOE )=70.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.515 E(kin)=58.289 temperature=3.396 | | Etotal =75.473 grad(E)=0.313 E(BOND)=39.141 E(ANGL)=29.688 | | E(DIHE)=17.325 E(IMPR)=2.897 E(VDW )=33.888 E(ELEC)=48.099 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=5.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1838.775 E(kin)=8597.784 temperature=500.938 | | Etotal =-10436.559 grad(E)=35.007 E(BOND)=2692.904 E(ANGL)=2364.094 | | E(DIHE)=1970.113 E(IMPR)=197.352 E(VDW )=562.631 E(ELEC)=-18313.086 | | E(HARM)=0.000 E(CDIH)=21.592 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 950 steps ----------------------- | E(kin)+E(total)=663.412 E(kin)=58.250 temperature=3.394 | | Etotal =649.034 grad(E)=0.583 E(BOND)=87.810 E(ANGL)=57.227 | | E(DIHE)=102.042 E(IMPR)=12.580 E(VDW )=96.860 E(ELEC)=435.441 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=9.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2364.643 E(kin)=8569.803 temperature=499.308 | | Etotal =-10934.446 grad(E)=34.392 E(BOND)=2587.365 E(ANGL)=2387.023 | | E(DIHE)=1880.186 E(IMPR)=201.456 E(VDW )=365.471 E(ELEC)=-18453.255 | | E(HARM)=0.000 E(CDIH)=23.512 E(NCS )=0.000 E(NOE )=73.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2384.881 E(kin)=8576.121 temperature=499.676 | | Etotal =-10961.002 grad(E)=34.555 E(BOND)=2615.301 E(ANGL)=2369.253 | | E(DIHE)=1891.715 E(IMPR)=202.618 E(VDW )=354.683 E(ELEC)=-18488.083 | | E(HARM)=0.000 E(CDIH)=24.692 E(NCS )=0.000 E(NOE )=68.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.942 E(kin)=51.111 temperature=2.978 | | Etotal =51.445 grad(E)=0.295 E(BOND)=41.434 E(ANGL)=32.460 | | E(DIHE)=12.951 E(IMPR)=8.099 E(VDW )=18.078 E(ELEC)=27.127 | | E(HARM)=0.000 E(CDIH)=7.559 E(NCS )=0.000 E(NOE )=9.246 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1866.080 E(kin)=8596.701 temperature=500.875 | | Etotal =-10462.781 grad(E)=34.985 E(BOND)=2689.024 E(ANGL)=2364.352 | | E(DIHE)=1966.193 E(IMPR)=197.615 E(VDW )=552.234 E(ELEC)=-18321.836 | | E(HARM)=0.000 E(CDIH)=21.747 E(NCS )=0.000 E(NOE )=67.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=657.483 E(kin)=58.106 temperature=3.385 | | Etotal =642.946 grad(E)=0.580 E(BOND)=87.732 E(ANGL)=56.260 | | E(DIHE)=100.956 E(IMPR)=12.447 E(VDW )=104.801 E(ELEC)=426.169 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=9.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2491.153 E(kin)=8597.246 temperature=500.907 | | Etotal =-11088.398 grad(E)=34.154 E(BOND)=2538.424 E(ANGL)=2317.906 | | E(DIHE)=1932.426 E(IMPR)=205.626 E(VDW )=374.389 E(ELEC)=-18559.867 | | E(HARM)=0.000 E(CDIH)=21.111 E(NCS )=0.000 E(NOE )=81.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2404.047 E(kin)=8598.506 temperature=500.980 | | Etotal =-11002.553 grad(E)=34.485 E(BOND)=2610.816 E(ANGL)=2342.150 | | E(DIHE)=1901.680 E(IMPR)=192.638 E(VDW )=390.596 E(ELEC)=-18529.343 | | E(HARM)=0.000 E(CDIH)=19.566 E(NCS )=0.000 E(NOE )=69.344 | | 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)=41.487 E(kin)=49.881 temperature=2.906 | | Etotal =64.847 grad(E)=0.175 E(BOND)=40.273 E(ANGL)=45.462 | | E(DIHE)=15.093 E(IMPR)=8.582 E(VDW )=28.075 E(ELEC)=50.786 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=9.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1891.698 E(kin)=8596.787 temperature=500.880 | | Etotal =-10488.484 grad(E)=34.961 E(BOND)=2685.299 E(ANGL)=2363.295 | | E(DIHE)=1963.121 E(IMPR)=197.378 E(VDW )=544.537 E(ELEC)=-18331.717 | | E(HARM)=0.000 E(CDIH)=21.643 E(NCS )=0.000 E(NOE )=67.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=651.848 E(kin)=57.742 temperature=3.364 | | Etotal =638.051 grad(E)=0.578 E(BOND)=87.664 E(ANGL)=55.993 | | E(DIHE)=99.531 E(IMPR)=12.336 E(VDW )=108.086 E(ELEC)=418.386 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=9.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2320.601 E(kin)=8596.357 temperature=500.855 | | Etotal =-10916.958 grad(E)=34.565 E(BOND)=2645.823 E(ANGL)=2315.748 | | E(DIHE)=1892.657 E(IMPR)=179.881 E(VDW )=402.362 E(ELEC)=-18428.017 | | E(HARM)=0.000 E(CDIH)=18.932 E(NCS )=0.000 E(NOE )=55.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2393.147 E(kin)=8561.376 temperature=498.817 | | Etotal =-10954.522 grad(E)=34.491 E(BOND)=2615.399 E(ANGL)=2323.572 | | E(DIHE)=1910.623 E(IMPR)=192.225 E(VDW )=341.068 E(ELEC)=-18420.785 | | E(HARM)=0.000 E(CDIH)=19.110 E(NCS )=0.000 E(NOE )=64.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.879 E(kin)=53.047 temperature=3.091 | | Etotal =66.213 grad(E)=0.211 E(BOND)=40.784 E(ANGL)=36.980 | | E(DIHE)=17.194 E(IMPR)=7.058 E(VDW )=34.320 E(ELEC)=51.638 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=3.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1914.491 E(kin)=8595.177 temperature=500.786 | | Etotal =-10509.668 grad(E)=34.940 E(BOND)=2682.122 E(ANGL)=2361.489 | | E(DIHE)=1960.735 E(IMPR)=197.144 E(VDW )=535.288 E(ELEC)=-18335.766 | | E(HARM)=0.000 E(CDIH)=21.528 E(NCS )=0.000 E(NOE )=67.791 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=645.468 E(kin)=58.008 temperature=3.380 | | Etotal =631.052 grad(E)=0.574 E(BOND)=87.312 E(ANGL)=55.887 | | E(DIHE)=97.924 E(IMPR)=12.194 E(VDW )=114.024 E(ELEC)=409.336 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=9.623 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 671666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2371.804 E(kin)=8582.601 temperature=500.053 | | Etotal =-10954.405 grad(E)=34.265 E(BOND)=2688.178 E(ANGL)=2350.460 | | E(DIHE)=1892.212 E(IMPR)=188.195 E(VDW )=297.879 E(ELEC)=-18477.899 | | E(HARM)=0.000 E(CDIH)=13.719 E(NCS )=0.000 E(NOE )=92.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2349.810 E(kin)=8586.994 temperature=500.309 | | Etotal =-10936.804 grad(E)=34.556 E(BOND)=2619.773 E(ANGL)=2352.113 | | E(DIHE)=1882.046 E(IMPR)=187.324 E(VDW )=381.175 E(ELEC)=-18446.509 | | E(HARM)=0.000 E(CDIH)=19.210 E(NCS )=0.000 E(NOE )=68.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.060 E(kin)=40.630 temperature=2.367 | | Etotal =44.390 grad(E)=0.299 E(BOND)=36.420 E(ANGL)=37.803 | | E(DIHE)=8.165 E(IMPR)=5.277 E(VDW )=24.576 E(ELEC)=23.767 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=10.047 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1933.418 E(kin)=8594.821 temperature=500.765 | | Etotal =-10528.239 grad(E)=34.923 E(BOND)=2679.411 E(ANGL)=2361.082 | | E(DIHE)=1957.313 E(IMPR)=196.717 E(VDW )=528.588 E(ELEC)=-18340.580 | | E(HARM)=0.000 E(CDIH)=21.427 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=637.503 E(kin)=57.386 temperature=3.344 | | Etotal =623.366 grad(E)=0.571 E(BOND)=86.667 E(ANGL)=55.257 | | E(DIHE)=97.122 E(IMPR)=12.142 E(VDW )=115.975 E(ELEC)=401.005 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=9.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2542.573 E(kin)=8664.816 temperature=504.844 | | Etotal =-11207.389 grad(E)=34.250 E(BOND)=2673.920 E(ANGL)=2286.469 | | E(DIHE)=1884.611 E(IMPR)=194.193 E(VDW )=401.191 E(ELEC)=-18751.779 | | E(HARM)=0.000 E(CDIH)=29.591 E(NCS )=0.000 E(NOE )=74.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2426.918 E(kin)=8605.163 temperature=501.368 | | Etotal =-11032.081 grad(E)=34.508 E(BOND)=2613.574 E(ANGL)=2349.381 | | E(DIHE)=1873.361 E(IMPR)=202.652 E(VDW )=367.108 E(ELEC)=-18526.940 | | E(HARM)=0.000 E(CDIH)=23.321 E(NCS )=0.000 E(NOE )=65.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.326 E(kin)=53.837 temperature=3.137 | | Etotal =76.722 grad(E)=0.320 E(BOND)=38.494 E(ANGL)=41.549 | | E(DIHE)=9.123 E(IMPR)=6.922 E(VDW )=36.880 E(ELEC)=80.614 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=14.347 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1953.980 E(kin)=8595.252 temperature=500.791 | | Etotal =-10549.233 grad(E)=34.906 E(BOND)=2676.668 E(ANGL)=2360.594 | | E(DIHE)=1953.815 E(IMPR)=196.964 E(VDW )=521.859 E(ELEC)=-18348.345 | | E(HARM)=0.000 E(CDIH)=21.506 E(NCS )=0.000 E(NOE )=67.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=631.886 E(kin)=57.280 temperature=3.337 | | Etotal =618.689 grad(E)=0.568 E(BOND)=86.215 E(ANGL)=54.804 | | E(DIHE)=96.564 E(IMPR)=12.029 E(VDW )=118.269 E(ELEC)=394.668 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=9.894 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 671450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2443.871 E(kin)=8505.376 temperature=495.554 | | Etotal =-10949.247 grad(E)=34.412 E(BOND)=2666.261 E(ANGL)=2363.509 | | E(DIHE)=1858.565 E(IMPR)=191.332 E(VDW )=357.188 E(ELEC)=-18459.667 | | E(HARM)=0.000 E(CDIH)=12.821 E(NCS )=0.000 E(NOE )=60.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2563.533 E(kin)=8565.714 temperature=499.070 | | Etotal =-11129.247 grad(E)=34.325 E(BOND)=2589.761 E(ANGL)=2312.853 | | E(DIHE)=1851.877 E(IMPR)=199.248 E(VDW )=345.229 E(ELEC)=-18518.820 | | E(HARM)=0.000 E(CDIH)=19.262 E(NCS )=0.000 E(NOE )=71.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.678 E(kin)=52.528 temperature=3.060 | | Etotal =90.117 grad(E)=0.181 E(BOND)=36.531 E(ANGL)=47.523 | | E(DIHE)=15.085 E(IMPR)=5.439 E(VDW )=33.648 E(ELEC)=86.593 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=5.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1978.363 E(kin)=8594.071 temperature=500.722 | | Etotal =-10572.433 grad(E)=34.882 E(BOND)=2673.192 E(ANGL)=2358.684 | | E(DIHE)=1949.738 E(IMPR)=197.056 E(VDW )=514.794 E(ELEC)=-18355.164 | | E(HARM)=0.000 E(CDIH)=21.416 E(NCS )=0.000 E(NOE )=67.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=630.653 E(kin)=57.390 temperature=3.344 | | Etotal =617.016 grad(E)=0.570 E(BOND)=86.482 E(ANGL)=55.328 | | E(DIHE)=96.745 E(IMPR)=11.845 E(VDW )=121.125 E(ELEC)=388.520 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=9.785 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 670871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2326.333 E(kin)=8590.674 temperature=500.524 | | Etotal =-10917.007 grad(E)=34.758 E(BOND)=2626.548 E(ANGL)=2410.529 | | E(DIHE)=1871.322 E(IMPR)=190.055 E(VDW )=412.947 E(ELEC)=-18512.416 | | E(HARM)=0.000 E(CDIH)=18.418 E(NCS )=0.000 E(NOE )=65.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2379.142 E(kin)=8570.557 temperature=499.352 | | Etotal =-10949.699 grad(E)=34.448 E(BOND)=2624.969 E(ANGL)=2368.570 | | E(DIHE)=1865.898 E(IMPR)=194.632 E(VDW )=370.972 E(ELEC)=-18458.017 | | E(HARM)=0.000 E(CDIH)=18.962 E(NCS )=0.000 E(NOE )=64.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.338 E(kin)=47.020 temperature=2.740 | | Etotal =60.418 grad(E)=0.314 E(BOND)=47.220 E(ANGL)=37.384 | | E(DIHE)=7.207 E(IMPR)=4.084 E(VDW )=19.490 E(ELEC)=30.363 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=9.535 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1993.777 E(kin)=8593.166 temperature=500.669 | | Etotal =-10586.943 grad(E)=34.866 E(BOND)=2671.337 E(ANGL)=2359.065 | | E(DIHE)=1946.513 E(IMPR)=196.962 E(VDW )=509.263 E(ELEC)=-18359.120 | | E(HARM)=0.000 E(CDIH)=21.322 E(NCS )=0.000 E(NOE )=67.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=623.238 E(kin)=57.205 temperature=3.333 | | Etotal =609.483 grad(E)=0.568 E(BOND)=85.809 E(ANGL)=54.780 | | E(DIHE)=96.237 E(IMPR)=11.651 E(VDW )=122.011 E(ELEC)=381.535 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=9.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2472.954 E(kin)=8633.476 temperature=503.018 | | Etotal =-11106.430 grad(E)=34.054 E(BOND)=2577.004 E(ANGL)=2357.251 | | E(DIHE)=1855.371 E(IMPR)=175.058 E(VDW )=382.546 E(ELEC)=-18537.922 | | E(HARM)=0.000 E(CDIH)=17.370 E(NCS )=0.000 E(NOE )=66.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2422.289 E(kin)=8599.404 temperature=501.032 | | Etotal =-11021.693 grad(E)=34.488 E(BOND)=2619.191 E(ANGL)=2375.755 | | E(DIHE)=1840.853 E(IMPR)=195.640 E(VDW )=377.940 E(ELEC)=-18522.994 | | E(HARM)=0.000 E(CDIH)=19.725 E(NCS )=0.000 E(NOE )=72.195 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.055 E(kin)=49.566 temperature=2.888 | | Etotal =61.909 grad(E)=0.264 E(BOND)=46.677 E(ANGL)=27.920 | | E(DIHE)=12.184 E(IMPR)=10.061 E(VDW )=20.299 E(ELEC)=32.784 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=4.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2009.648 E(kin)=8593.397 temperature=500.682 | | Etotal =-10603.045 grad(E)=34.852 E(BOND)=2669.406 E(ANGL)=2359.683 | | E(DIHE)=1942.600 E(IMPR)=196.914 E(VDW )=504.399 E(ELEC)=-18365.190 | | E(HARM)=0.000 E(CDIH)=21.262 E(NCS )=0.000 E(NOE )=67.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=616.991 E(kin)=56.953 temperature=3.318 | | Etotal =603.817 grad(E)=0.564 E(BOND)=85.254 E(ANGL)=54.116 | | E(DIHE)=96.552 E(IMPR)=11.599 E(VDW )=122.334 E(ELEC)=375.733 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=9.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2441.828 E(kin)=8582.184 temperature=500.029 | | Etotal =-11024.012 grad(E)=34.403 E(BOND)=2613.826 E(ANGL)=2310.465 | | E(DIHE)=1853.172 E(IMPR)=180.645 E(VDW )=404.892 E(ELEC)=-18471.686 | | E(HARM)=0.000 E(CDIH)=19.611 E(NCS )=0.000 E(NOE )=65.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2510.873 E(kin)=8576.708 temperature=499.710 | | Etotal =-11087.580 grad(E)=34.451 E(BOND)=2613.131 E(ANGL)=2334.721 | | E(DIHE)=1841.938 E(IMPR)=189.622 E(VDW )=401.409 E(ELEC)=-18555.080 | | E(HARM)=0.000 E(CDIH)=20.303 E(NCS )=0.000 E(NOE )=66.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.521 E(kin)=42.233 temperature=2.461 | | Etotal =53.738 grad(E)=0.199 E(BOND)=35.353 E(ANGL)=30.668 | | E(DIHE)=9.855 E(IMPR)=6.605 E(VDW )=39.593 E(ELEC)=37.794 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=3.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2027.549 E(kin)=8592.801 temperature=500.648 | | Etotal =-10620.350 grad(E)=34.837 E(BOND)=2667.396 E(ANGL)=2358.791 | | E(DIHE)=1939.005 E(IMPR)=196.653 E(VDW )=500.721 E(ELEC)=-18371.971 | | E(HARM)=0.000 E(CDIH)=21.228 E(NCS )=0.000 E(NOE )=67.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=612.995 E(kin)=56.578 temperature=3.296 | | Etotal =599.802 grad(E)=0.560 E(BOND)=84.631 E(ANGL)=53.656 | | E(DIHE)=96.653 E(IMPR)=11.538 E(VDW )=121.871 E(ELEC)=370.710 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=9.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2312.500 E(kin)=8511.126 temperature=495.889 | | Etotal =-10823.626 grad(E)=35.067 E(BOND)=2696.273 E(ANGL)=2369.713 | | E(DIHE)=1892.238 E(IMPR)=181.067 E(VDW )=301.874 E(ELEC)=-18344.137 | | E(HARM)=0.000 E(CDIH)=19.550 E(NCS )=0.000 E(NOE )=59.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2341.646 E(kin)=8566.427 temperature=499.111 | | Etotal =-10908.073 grad(E)=34.590 E(BOND)=2636.849 E(ANGL)=2350.075 | | E(DIHE)=1888.134 E(IMPR)=183.344 E(VDW )=395.434 E(ELEC)=-18443.050 | | E(HARM)=0.000 E(CDIH)=19.488 E(NCS )=0.000 E(NOE )=61.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.911 E(kin)=48.252 temperature=2.811 | | Etotal =54.141 grad(E)=0.237 E(BOND)=42.218 E(ANGL)=37.383 | | E(DIHE)=9.361 E(IMPR)=6.207 E(VDW )=33.276 E(ELEC)=40.211 | | E(HARM)=0.000 E(CDIH)=4.295 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 1450 steps ----------------------------- | E(kin)+E(total)=-2038.380 E(kin)=8591.892 temperature=500.595 | | Etotal =-10630.272 grad(E)=34.829 E(BOND)=2666.343 E(ANGL)=2358.491 | | E(DIHE)=1937.251 E(IMPR)=196.194 E(VDW )=497.090 E(ELEC)=-18374.422 | | E(HARM)=0.000 E(CDIH)=21.168 E(NCS )=0.000 E(NOE )=67.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=605.107 E(kin)=56.517 temperature=3.293 | | Etotal =591.789 grad(E)=0.554 E(BOND)=83.713 E(ANGL)=53.202 | | E(DIHE)=95.440 E(IMPR)=11.652 E(VDW )=121.439 E(ELEC)=364.570 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=9.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2421.003 E(kin)=8589.353 temperature=500.447 | | Etotal =-11010.356 grad(E)=34.490 E(BOND)=2588.475 E(ANGL)=2349.484 | | E(DIHE)=1847.579 E(IMPR)=193.873 E(VDW )=251.223 E(ELEC)=-18314.597 | | E(HARM)=0.000 E(CDIH)=18.829 E(NCS )=0.000 E(NOE )=54.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2392.009 E(kin)=8595.661 temperature=500.814 | | Etotal =-10987.669 grad(E)=34.611 E(BOND)=2635.126 E(ANGL)=2353.718 | | E(DIHE)=1868.686 E(IMPR)=190.200 E(VDW )=281.244 E(ELEC)=-18401.971 | | E(HARM)=0.000 E(CDIH)=16.360 E(NCS )=0.000 E(NOE )=68.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.101 E(kin)=51.470 temperature=2.999 | | Etotal =51.156 grad(E)=0.224 E(BOND)=44.268 E(ANGL)=23.557 | | E(DIHE)=11.808 E(IMPR)=7.274 E(VDW )=56.607 E(ELEC)=50.979 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=8.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2050.167 E(kin)=8592.017 temperature=500.602 | | Etotal =-10642.185 grad(E)=34.822 E(BOND)=2665.302 E(ANGL)=2358.332 | | E(DIHE)=1934.965 E(IMPR)=195.994 E(VDW )=489.895 E(ELEC)=-18375.341 | | E(HARM)=0.000 E(CDIH)=21.008 E(NCS )=0.000 E(NOE )=67.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=598.347 E(kin)=56.360 temperature=3.284 | | Etotal =585.443 grad(E)=0.548 E(BOND)=82.892 E(ANGL)=52.491 | | E(DIHE)=94.664 E(IMPR)=11.583 E(VDW )=125.952 E(ELEC)=358.597 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=9.545 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 671610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2484.733 E(kin)=8521.843 temperature=496.513 | | Etotal =-11006.576 grad(E)=34.749 E(BOND)=2670.985 E(ANGL)=2333.826 | | E(DIHE)=1852.146 E(IMPR)=184.602 E(VDW )=290.366 E(ELEC)=-18423.797 | | E(HARM)=0.000 E(CDIH)=13.095 E(NCS )=0.000 E(NOE )=72.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2437.939 E(kin)=8588.696 temperature=500.409 | | Etotal =-11026.635 grad(E)=34.621 E(BOND)=2626.469 E(ANGL)=2400.122 | | E(DIHE)=1841.582 E(IMPR)=188.776 E(VDW )=307.240 E(ELEC)=-18471.140 | | E(HARM)=0.000 E(CDIH)=18.440 E(NCS )=0.000 E(NOE )=61.877 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.955 E(kin)=43.104 temperature=2.511 | | Etotal =48.152 grad(E)=0.199 E(BOND)=41.964 E(ANGL)=44.839 | | E(DIHE)=4.499 E(IMPR)=5.127 E(VDW )=28.328 E(ELEC)=65.195 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=5.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2062.676 E(kin)=8591.910 temperature=500.596 | | Etotal =-10654.586 grad(E)=34.815 E(BOND)=2664.049 E(ANGL)=2359.680 | | E(DIHE)=1931.953 E(IMPR)=195.762 E(VDW )=484.003 E(ELEC)=-18378.431 | | E(HARM)=0.000 E(CDIH)=20.925 E(NCS )=0.000 E(NOE )=67.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=592.608 E(kin)=55.984 temperature=3.262 | | Etotal =579.979 grad(E)=0.541 E(BOND)=82.178 E(ANGL)=52.781 | | E(DIHE)=94.579 E(IMPR)=11.502 E(VDW )=128.139 E(ELEC)=353.366 | | E(HARM)=0.000 E(CDIH)=5.714 E(NCS )=0.000 E(NOE )=9.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2352.228 E(kin)=8583.530 temperature=500.108 | | Etotal =-10935.758 grad(E)=34.638 E(BOND)=2621.811 E(ANGL)=2340.775 | | E(DIHE)=1864.286 E(IMPR)=187.497 E(VDW )=323.120 E(ELEC)=-18362.280 | | E(HARM)=0.000 E(CDIH)=15.812 E(NCS )=0.000 E(NOE )=73.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2357.995 E(kin)=8565.810 temperature=499.075 | | Etotal =-10923.805 grad(E)=34.708 E(BOND)=2641.946 E(ANGL)=2375.425 | | E(DIHE)=1843.497 E(IMPR)=188.166 E(VDW )=329.841 E(ELEC)=-18389.624 | | E(HARM)=0.000 E(CDIH)=17.749 E(NCS )=0.000 E(NOE )=69.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.853 E(kin)=44.079 temperature=2.568 | | Etotal =44.709 grad(E)=0.225 E(BOND)=41.063 E(ANGL)=39.898 | | E(DIHE)=8.836 E(IMPR)=5.137 E(VDW )=33.826 E(ELEC)=26.091 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=3.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2071.905 E(kin)=8591.095 temperature=500.548 | | Etotal =-10662.999 grad(E)=34.812 E(BOND)=2663.359 E(ANGL)=2360.172 | | E(DIHE)=1929.189 E(IMPR)=195.524 E(VDW )=479.186 E(ELEC)=-18378.781 | | E(HARM)=0.000 E(CDIH)=20.826 E(NCS )=0.000 E(NOE )=67.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=585.593 E(kin)=55.836 temperature=3.253 | | Etotal =572.818 grad(E)=0.535 E(BOND)=81.300 E(ANGL)=52.498 | | E(DIHE)=94.366 E(IMPR)=11.434 E(VDW )=129.080 E(ELEC)=347.837 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=9.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2395.299 E(kin)=8571.202 temperature=499.389 | | Etotal =-10966.502 grad(E)=34.987 E(BOND)=2689.011 E(ANGL)=2331.425 | | E(DIHE)=1827.885 E(IMPR)=198.579 E(VDW )=223.407 E(ELEC)=-18331.528 | | E(HARM)=0.000 E(CDIH)=20.394 E(NCS )=0.000 E(NOE )=74.325 | | 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)=-2278.413 E(kin)=8588.765 temperature=500.413 | | Etotal =-10867.178 grad(E)=34.802 E(BOND)=2649.155 E(ANGL)=2380.161 | | E(DIHE)=1846.025 E(IMPR)=195.213 E(VDW )=272.299 E(ELEC)=-18297.672 | | E(HARM)=0.000 E(CDIH)=21.818 E(NCS )=0.000 E(NOE )=65.822 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.880 E(kin)=61.681 temperature=3.594 | | Etotal =86.543 grad(E)=0.195 E(BOND)=38.651 E(ANGL)=35.624 | | E(DIHE)=14.160 E(IMPR)=8.567 E(VDW )=41.337 E(ELEC)=50.469 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=5.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2078.163 E(kin)=8591.024 temperature=500.544 | | Etotal =-10669.187 grad(E)=34.811 E(BOND)=2662.928 E(ANGL)=2360.778 | | E(DIHE)=1926.668 E(IMPR)=195.515 E(VDW )=472.916 E(ELEC)=-18376.323 | | E(HARM)=0.000 E(CDIH)=20.856 E(NCS )=0.000 E(NOE )=67.475 | | 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 1650 steps ----------------------- | E(kin)+E(total)=577.822 E(kin)=56.023 temperature=3.264 | | Etotal =565.358 grad(E)=0.528 E(BOND)=80.378 E(ANGL)=52.179 | | E(DIHE)=94.044 E(IMPR)=11.358 E(VDW )=132.160 E(ELEC)=342.920 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=9.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2273.040 E(kin)=8584.518 temperature=500.165 | | Etotal =-10857.557 grad(E)=34.969 E(BOND)=2628.826 E(ANGL)=2430.438 | | E(DIHE)=1837.545 E(IMPR)=206.718 E(VDW )=234.547 E(ELEC)=-18274.948 | | E(HARM)=0.000 E(CDIH)=22.877 E(NCS )=0.000 E(NOE )=56.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2356.636 E(kin)=8565.727 temperature=499.070 | | Etotal =-10922.362 grad(E)=34.714 E(BOND)=2636.119 E(ANGL)=2357.378 | | E(DIHE)=1837.939 E(IMPR)=197.173 E(VDW )=231.469 E(ELEC)=-18271.345 | | E(HARM)=0.000 E(CDIH)=22.726 E(NCS )=0.000 E(NOE )=66.178 | | 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)=38.013 E(kin)=50.806 temperature=2.960 | | Etotal =66.620 grad(E)=0.323 E(BOND)=47.800 E(ANGL)=33.518 | | E(DIHE)=13.454 E(IMPR)=8.922 E(VDW )=17.136 E(ELEC)=27.106 | | E(HARM)=0.000 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=5.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2086.353 E(kin)=8590.280 temperature=500.501 | | Etotal =-10676.633 grad(E)=34.809 E(BOND)=2662.140 E(ANGL)=2360.678 | | E(DIHE)=1924.059 E(IMPR)=195.564 E(VDW )=465.815 E(ELEC)=-18373.235 | | E(HARM)=0.000 E(CDIH)=20.911 E(NCS )=0.000 E(NOE )=67.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=571.240 E(kin)=56.040 temperature=3.265 | | Etotal =558.739 grad(E)=0.523 E(BOND)=79.739 E(ANGL)=51.730 | | E(DIHE)=93.885 E(IMPR)=11.297 E(VDW )=136.475 E(ELEC)=338.337 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=9.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2338.832 E(kin)=8593.142 temperature=500.668 | | Etotal =-10931.974 grad(E)=35.169 E(BOND)=2614.922 E(ANGL)=2289.948 | | E(DIHE)=1860.267 E(IMPR)=172.104 E(VDW )=223.946 E(ELEC)=-18169.182 | | E(HARM)=0.000 E(CDIH)=19.955 E(NCS )=0.000 E(NOE )=56.065 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2286.740 E(kin)=8592.719 temperature=500.643 | | Etotal =-10879.459 grad(E)=34.797 E(BOND)=2633.183 E(ANGL)=2351.822 | | E(DIHE)=1845.799 E(IMPR)=183.286 E(VDW )=255.502 E(ELEC)=-18227.618 | | E(HARM)=0.000 E(CDIH)=16.582 E(NCS )=0.000 E(NOE )=61.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.317 E(kin)=52.080 temperature=3.034 | | Etotal =58.438 grad(E)=0.285 E(BOND)=54.884 E(ANGL)=50.400 | | E(DIHE)=7.356 E(IMPR)=8.114 E(VDW )=19.013 E(ELEC)=36.944 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=4.755 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2092.078 E(kin)=8590.350 temperature=500.505 | | Etotal =-10682.428 grad(E)=34.808 E(BOND)=2661.312 E(ANGL)=2360.425 | | E(DIHE)=1921.823 E(IMPR)=195.213 E(VDW )=459.806 E(ELEC)=-18369.075 | | E(HARM)=0.000 E(CDIH)=20.787 E(NCS )=0.000 E(NOE )=67.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=564.017 E(kin)=55.932 temperature=3.259 | | Etotal =551.823 grad(E)=0.518 E(BOND)=79.284 E(ANGL)=51.713 | | E(DIHE)=93.456 E(IMPR)=11.404 E(VDW )=139.037 E(ELEC)=334.408 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=9.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2530.171 E(kin)=8584.351 temperature=500.155 | | Etotal =-11114.521 grad(E)=34.428 E(BOND)=2589.237 E(ANGL)=2305.635 | | E(DIHE)=1855.944 E(IMPR)=189.224 E(VDW )=337.432 E(ELEC)=-18464.628 | | E(HARM)=0.000 E(CDIH)=16.291 E(NCS )=0.000 E(NOE )=56.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2387.779 E(kin)=8602.182 temperature=501.194 | | Etotal =-10989.961 grad(E)=34.736 E(BOND)=2637.270 E(ANGL)=2342.159 | | E(DIHE)=1842.430 E(IMPR)=184.332 E(VDW )=279.186 E(ELEC)=-18361.570 | | E(HARM)=0.000 E(CDIH)=20.681 E(NCS )=0.000 E(NOE )=65.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.112 E(kin)=53.123 temperature=3.095 | | Etotal =88.935 grad(E)=0.237 E(BOND)=45.836 E(ANGL)=44.493 | | E(DIHE)=7.040 E(IMPR)=7.476 E(VDW )=34.100 E(ELEC)=98.791 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=5.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2100.292 E(kin)=8590.678 temperature=500.524 | | Etotal =-10690.971 grad(E)=34.806 E(BOND)=2660.644 E(ANGL)=2359.917 | | E(DIHE)=1919.617 E(IMPR)=194.910 E(VDW )=454.789 E(ELEC)=-18368.866 | | E(HARM)=0.000 E(CDIH)=20.784 E(NCS )=0.000 E(NOE )=67.233 | | 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 1800 steps ----------------------- | E(kin)+E(total)=558.331 E(kin)=55.890 temperature=3.256 | | Etotal =546.648 grad(E)=0.512 E(BOND)=78.647 E(ANGL)=51.614 | | E(DIHE)=93.075 E(IMPR)=11.454 E(VDW )=140.384 E(ELEC)=330.144 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=9.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2337.918 E(kin)=8566.550 temperature=499.118 | | Etotal =-10904.467 grad(E)=34.775 E(BOND)=2622.045 E(ANGL)=2356.412 | | E(DIHE)=1852.067 E(IMPR)=198.192 E(VDW )=310.035 E(ELEC)=-18333.542 | | E(HARM)=0.000 E(CDIH)=15.132 E(NCS )=0.000 E(NOE )=75.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2385.699 E(kin)=8557.941 temperature=498.617 | | Etotal =-10943.641 grad(E)=34.732 E(BOND)=2630.693 E(ANGL)=2351.983 | | E(DIHE)=1859.045 E(IMPR)=194.860 E(VDW )=332.969 E(ELEC)=-18397.885 | | E(HARM)=0.000 E(CDIH)=19.277 E(NCS )=0.000 E(NOE )=65.416 | | 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 50 steps ----------------------- | E(kin)+E(total)=57.001 E(kin)=46.951 temperature=2.736 | | Etotal =53.918 grad(E)=0.228 E(BOND)=40.263 E(ANGL)=29.915 | | E(DIHE)=9.749 E(IMPR)=8.040 E(VDW )=22.892 E(ELEC)=37.826 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=5.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2108.006 E(kin)=8589.794 temperature=500.472 | | Etotal =-10697.800 grad(E)=34.804 E(BOND)=2659.835 E(ANGL)=2359.703 | | E(DIHE)=1917.980 E(IMPR)=194.909 E(VDW )=451.496 E(ELEC)=-18369.651 | | E(HARM)=0.000 E(CDIH)=20.744 E(NCS )=0.000 E(NOE )=67.184 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=552.755 E(kin)=55.920 temperature=3.258 | | Etotal =540.837 grad(E)=0.507 E(BOND)=78.010 E(ANGL)=51.165 | | E(DIHE)=92.347 E(IMPR)=11.375 E(VDW )=139.926 E(ELEC)=325.745 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=8.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2327.443 E(kin)=8588.873 temperature=500.419 | | Etotal =-10916.316 grad(E)=34.816 E(BOND)=2634.263 E(ANGL)=2386.384 | | E(DIHE)=1877.826 E(IMPR)=194.045 E(VDW )=306.657 E(ELEC)=-18408.123 | | E(HARM)=0.000 E(CDIH)=18.917 E(NCS )=0.000 E(NOE )=73.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2332.470 E(kin)=8580.641 temperature=499.939 | | Etotal =-10913.111 grad(E)=34.757 E(BOND)=2634.767 E(ANGL)=2353.490 | | E(DIHE)=1873.072 E(IMPR)=188.712 E(VDW )=327.958 E(ELEC)=-18378.426 | | E(HARM)=0.000 E(CDIH)=18.041 E(NCS )=0.000 E(NOE )=69.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.977 E(kin)=46.606 temperature=2.715 | | Etotal =50.807 grad(E)=0.278 E(BOND)=45.636 E(ANGL)=43.007 | | E(DIHE)=12.298 E(IMPR)=5.951 E(VDW )=16.621 E(ELEC)=37.766 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=10.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2113.913 E(kin)=8589.553 temperature=500.458 | | Etotal =-10703.466 grad(E)=34.803 E(BOND)=2659.175 E(ANGL)=2359.539 | | E(DIHE)=1916.799 E(IMPR)=194.746 E(VDW )=448.245 E(ELEC)=-18369.882 | | E(HARM)=0.000 E(CDIH)=20.672 E(NCS )=0.000 E(NOE )=67.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=546.628 E(kin)=55.714 temperature=3.246 | | Etotal =534.849 grad(E)=0.502 E(BOND)=77.436 E(ANGL)=50.976 | | E(DIHE)=91.428 E(IMPR)=11.309 E(VDW )=139.508 E(ELEC)=321.492 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=9.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2342.001 E(kin)=8591.142 temperature=500.551 | | Etotal =-10933.143 grad(E)=34.909 E(BOND)=2601.446 E(ANGL)=2310.574 | | E(DIHE)=1873.972 E(IMPR)=199.403 E(VDW )=312.169 E(ELEC)=-18323.536 | | E(HARM)=0.000 E(CDIH)=27.327 E(NCS )=0.000 E(NOE )=65.502 | | 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)=-2379.425 E(kin)=8584.522 temperature=500.165 | | Etotal =-10963.947 grad(E)=34.696 E(BOND)=2622.345 E(ANGL)=2345.068 | | E(DIHE)=1879.777 E(IMPR)=196.352 E(VDW )=319.421 E(ELEC)=-18412.648 | | E(HARM)=0.000 E(CDIH)=20.497 E(NCS )=0.000 E(NOE )=65.242 | | 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)=28.527 E(kin)=53.080 temperature=3.093 | | Etotal =55.848 grad(E)=0.293 E(BOND)=46.826 E(ANGL)=32.138 | | E(DIHE)=14.673 E(IMPR)=3.281 E(VDW )=28.442 E(ELEC)=44.722 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=6.037 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2120.721 E(kin)=8589.424 temperature=500.451 | | Etotal =-10710.145 grad(E)=34.800 E(BOND)=2658.231 E(ANGL)=2359.168 | | E(DIHE)=1915.849 E(IMPR)=194.787 E(VDW )=444.942 E(ELEC)=-18370.978 | | E(HARM)=0.000 E(CDIH)=20.668 E(NCS )=0.000 E(NOE )=67.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=541.224 E(kin)=55.654 temperature=3.243 | | Etotal =529.626 grad(E)=0.498 E(BOND)=77.024 E(ANGL)=50.633 | | E(DIHE)=90.469 E(IMPR)=11.179 E(VDW )=139.280 E(ELEC)=317.497 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=8.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2472.846 E(kin)=8586.444 temperature=500.277 | | Etotal =-11059.290 grad(E)=34.615 E(BOND)=2586.903 E(ANGL)=2378.054 | | E(DIHE)=1876.258 E(IMPR)=196.941 E(VDW )=286.549 E(ELEC)=-18456.455 | | E(HARM)=0.000 E(CDIH)=21.999 E(NCS )=0.000 E(NOE )=50.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2396.432 E(kin)=8596.799 temperature=500.881 | | Etotal =-10993.231 grad(E)=34.667 E(BOND)=2625.930 E(ANGL)=2359.781 | | E(DIHE)=1888.479 E(IMPR)=185.283 E(VDW )=285.372 E(ELEC)=-18422.127 | | E(HARM)=0.000 E(CDIH)=20.034 E(NCS )=0.000 E(NOE )=64.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.899 E(kin)=45.446 temperature=2.648 | | Etotal =70.358 grad(E)=0.248 E(BOND)=40.227 E(ANGL)=38.575 | | E(DIHE)=11.563 E(IMPR)=8.894 E(VDW )=22.009 E(ELEC)=56.708 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=5.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2127.614 E(kin)=8589.608 temperature=500.462 | | Etotal =-10717.222 grad(E)=34.797 E(BOND)=2657.423 E(ANGL)=2359.183 | | E(DIHE)=1915.165 E(IMPR)=194.550 E(VDW )=440.953 E(ELEC)=-18372.257 | | E(HARM)=0.000 E(CDIH)=20.652 E(NCS )=0.000 E(NOE )=67.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=536.214 E(kin)=55.433 temperature=3.230 | | Etotal =524.946 grad(E)=0.494 E(BOND)=76.487 E(ANGL)=50.367 | | E(DIHE)=89.451 E(IMPR)=11.226 E(VDW )=139.809 E(ELEC)=313.733 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=8.918 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5758 SELRPN: 0 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : 0.03617 -0.02433 0.00099 ang. mom. [amu A/ps] : 39847.08937 -7488.18470-205088.16865 kin. ener. [Kcal/mol] : 0.65408 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 14846 exclusions, 5050 interactions(1-4) and 9796 GB exclusions NBONDS: found 675076 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)=-1176.287 E(kin)=8540.691 temperature=497.612 | | Etotal =-9716.978 grad(E)=34.115 E(BOND)=2535.187 E(ANGL)=2442.467 | | E(DIHE)=3127.097 E(IMPR)=275.717 E(VDW )=286.549 E(ELEC)=-18456.455 | | E(HARM)=0.000 E(CDIH)=21.999 E(NCS )=0.000 E(NOE )=50.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1210.257 E(kin)=8605.669 temperature=501.397 | | Etotal =-9815.926 grad(E)=35.043 E(BOND)=2744.223 E(ANGL)=2393.675 | | E(DIHE)=2973.321 E(IMPR)=237.346 E(VDW )=409.807 E(ELEC)=-18658.055 | | E(HARM)=0.000 E(CDIH)=16.085 E(NCS )=0.000 E(NOE )=67.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1101.819 E(kin)=8589.712 temperature=500.468 | | Etotal =-9691.531 grad(E)=35.350 E(BOND)=2671.759 E(ANGL)=2461.061 | | E(DIHE)=3025.402 E(IMPR)=249.295 E(VDW )=327.854 E(ELEC)=-18515.714 | | E(HARM)=0.000 E(CDIH)=20.366 E(NCS )=0.000 E(NOE )=68.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.598 E(kin)=90.438 temperature=5.269 | | Etotal =102.121 grad(E)=0.555 E(BOND)=52.406 E(ANGL)=54.976 | | E(DIHE)=38.742 E(IMPR)=10.007 E(VDW )=42.546 E(ELEC)=59.287 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=11.040 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1244.351 E(kin)=8602.297 temperature=501.201 | | Etotal =-9846.649 grad(E)=35.195 E(BOND)=2665.916 E(ANGL)=2386.420 | | E(DIHE)=2931.046 E(IMPR)=217.988 E(VDW )=310.648 E(ELEC)=-18436.742 | | E(HARM)=0.000 E(CDIH)=24.060 E(NCS )=0.000 E(NOE )=54.014 | | 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)=-1273.238 E(kin)=8587.126 temperature=500.317 | | Etotal =-9860.364 grad(E)=35.104 E(BOND)=2647.642 E(ANGL)=2401.327 | | E(DIHE)=2953.003 E(IMPR)=232.761 E(VDW )=363.503 E(ELEC)=-18548.034 | | E(HARM)=0.000 E(CDIH)=17.891 E(NCS )=0.000 E(NOE )=71.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.438 E(kin)=68.186 temperature=3.973 | | Etotal =71.938 grad(E)=0.434 E(BOND)=39.599 E(ANGL)=46.635 | | E(DIHE)=15.005 E(IMPR)=6.141 E(VDW )=41.987 E(ELEC)=76.922 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=8.072 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1187.528 E(kin)=8588.419 temperature=500.392 | | Etotal =-9775.948 grad(E)=35.227 E(BOND)=2659.700 E(ANGL)=2431.194 | | E(DIHE)=2989.203 E(IMPR)=241.028 E(VDW )=345.678 E(ELEC)=-18531.874 | | E(HARM)=0.000 E(CDIH)=19.129 E(NCS )=0.000 E(NOE )=69.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=93.188 E(kin)=80.099 temperature=4.667 | | Etotal =122.181 grad(E)=0.513 E(BOND)=47.986 E(ANGL)=59.082 | | E(DIHE)=46.621 E(IMPR)=11.716 E(VDW )=45.872 E(ELEC)=70.548 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=9.794 | | 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 673767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1157.683 E(kin)=8579.351 temperature=499.864 | | Etotal =-9737.034 grad(E)=35.157 E(BOND)=2698.151 E(ANGL)=2425.611 | | E(DIHE)=2909.060 E(IMPR)=238.375 E(VDW )=375.091 E(ELEC)=-18459.306 | | E(HARM)=0.000 E(CDIH)=11.300 E(NCS )=0.000 E(NOE )=64.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1238.800 E(kin)=8569.947 temperature=499.316 | | Etotal =-9808.747 grad(E)=35.174 E(BOND)=2645.636 E(ANGL)=2398.784 | | E(DIHE)=2928.086 E(IMPR)=228.796 E(VDW )=285.665 E(ELEC)=-18379.334 | | E(HARM)=0.000 E(CDIH)=15.839 E(NCS )=0.000 E(NOE )=67.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.825 E(kin)=60.265 temperature=3.511 | | Etotal =78.364 grad(E)=0.495 E(BOND)=46.164 E(ANGL)=51.118 | | E(DIHE)=20.368 E(IMPR)=7.429 E(VDW )=49.386 E(ELEC)=34.077 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=4.675 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1204.619 E(kin)=8582.262 temperature=500.034 | | Etotal =-9786.881 grad(E)=35.209 E(BOND)=2655.012 E(ANGL)=2420.391 | | E(DIHE)=2968.831 E(IMPR)=236.951 E(VDW )=325.674 E(ELEC)=-18481.027 | | E(HARM)=0.000 E(CDIH)=18.032 E(NCS )=0.000 E(NOE )=69.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=82.327 E(kin)=74.590 temperature=4.346 | | Etotal =110.626 grad(E)=0.508 E(BOND)=47.848 E(ANGL)=58.579 | | E(DIHE)=49.166 E(IMPR)=11.965 E(VDW )=54.920 E(ELEC)=94.212 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=8.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1257.983 E(kin)=8601.527 temperature=501.156 | | Etotal =-9859.510 grad(E)=35.283 E(BOND)=2689.533 E(ANGL)=2360.593 | | E(DIHE)=2929.000 E(IMPR)=229.464 E(VDW )=326.152 E(ELEC)=-18491.858 | | E(HARM)=0.000 E(CDIH)=27.810 E(NCS )=0.000 E(NOE )=69.796 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1224.269 E(kin)=8596.507 temperature=500.864 | | Etotal =-9820.775 grad(E)=35.233 E(BOND)=2648.140 E(ANGL)=2414.730 | | E(DIHE)=2918.137 E(IMPR)=236.698 E(VDW )=323.027 E(ELEC)=-18458.483 | | E(HARM)=0.000 E(CDIH)=17.307 E(NCS )=0.000 E(NOE )=79.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.854 E(kin)=41.774 temperature=2.434 | | Etotal =45.387 grad(E)=0.313 E(BOND)=42.066 E(ANGL)=37.800 | | E(DIHE)=8.936 E(IMPR)=7.409 E(VDW )=20.407 E(ELEC)=24.633 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=9.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1209.531 E(kin)=8585.823 temperature=500.241 | | Etotal =-9795.354 grad(E)=35.215 E(BOND)=2653.294 E(ANGL)=2418.976 | | E(DIHE)=2956.157 E(IMPR)=236.888 E(VDW )=325.012 E(ELEC)=-18475.391 | | E(HARM)=0.000 E(CDIH)=17.851 E(NCS )=0.000 E(NOE )=71.859 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=73.142 E(kin)=68.169 temperature=3.972 | | Etotal =99.544 grad(E)=0.467 E(BOND)=46.565 E(ANGL)=54.193 | | E(DIHE)=48.112 E(IMPR)=11.005 E(VDW )=48.658 E(ELEC)=83.090 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=9.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : 0.02705 0.06797 0.03867 ang. mom. [amu A/ps] : 188786.78391 85835.69287 -41691.33722 kin. ener. [Kcal/mol] : 2.35595 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-1544.678 E(kin)=8211.259 temperature=478.418 | | Etotal =-9755.937 grad(E)=34.742 E(BOND)=2636.371 E(ANGL)=2425.543 | | E(DIHE)=2929.000 E(IMPR)=321.249 E(VDW )=326.152 E(ELEC)=-18491.858 | | E(HARM)=0.000 E(CDIH)=27.810 E(NCS )=0.000 E(NOE )=69.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1958.839 E(kin)=8257.995 temperature=481.141 | | Etotal =-10216.833 grad(E)=34.204 E(BOND)=2577.450 E(ANGL)=2249.183 | | E(DIHE)=2878.988 E(IMPR)=278.295 E(VDW )=401.504 E(ELEC)=-18698.760 | | E(HARM)=0.000 E(CDIH)=25.497 E(NCS )=0.000 E(NOE )=71.009 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1780.107 E(kin)=8205.200 temperature=478.065 | | Etotal =-9985.307 grad(E)=34.620 E(BOND)=2585.964 E(ANGL)=2328.775 | | E(DIHE)=2903.481 E(IMPR)=285.194 E(VDW )=345.816 E(ELEC)=-18526.577 | | E(HARM)=0.000 E(CDIH)=17.787 E(NCS )=0.000 E(NOE )=74.253 | | 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 50 steps ----------------------- | E(kin)+E(total)=133.442 E(kin)=44.130 temperature=2.571 | | Etotal =130.682 grad(E)=0.320 E(BOND)=47.120 E(ANGL)=54.841 | | E(DIHE)=17.970 E(IMPR)=15.149 E(VDW )=35.116 E(ELEC)=73.076 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=4.572 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 672576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2105.113 E(kin)=8227.779 temperature=479.380 | | Etotal =-10332.892 grad(E)=34.164 E(BOND)=2590.479 E(ANGL)=2257.039 | | E(DIHE)=2934.771 E(IMPR)=249.518 E(VDW )=323.176 E(ELEC)=-18789.739 | | E(HARM)=0.000 E(CDIH)=16.970 E(NCS )=0.000 E(NOE )=84.894 | | 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)=-1994.205 E(kin)=8169.851 temperature=476.005 | | Etotal =-10164.055 grad(E)=34.440 E(BOND)=2559.501 E(ANGL)=2290.800 | | E(DIHE)=2915.526 E(IMPR)=258.926 E(VDW )=363.080 E(ELEC)=-18643.326 | | E(HARM)=0.000 E(CDIH)=13.682 E(NCS )=0.000 E(NOE )=77.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.180 E(kin)=46.984 temperature=2.737 | | Etotal =70.401 grad(E)=0.142 E(BOND)=36.743 E(ANGL)=35.198 | | E(DIHE)=13.751 E(IMPR)=9.472 E(VDW )=27.031 E(ELEC)=71.464 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=6.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1887.156 E(kin)=8187.525 temperature=477.035 | | Etotal =-10074.681 grad(E)=34.530 E(BOND)=2572.733 E(ANGL)=2309.788 | | E(DIHE)=2909.504 E(IMPR)=272.060 E(VDW )=354.448 E(ELEC)=-18584.951 | | E(HARM)=0.000 E(CDIH)=15.734 E(NCS )=0.000 E(NOE )=76.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.363 E(kin)=48.886 temperature=2.848 | | Etotal =137.858 grad(E)=0.264 E(BOND)=44.275 E(ANGL)=49.837 | | E(DIHE)=17.096 E(IMPR)=18.224 E(VDW )=32.503 E(ELEC)=92.904 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=5.884 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 672744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2240.915 E(kin)=8246.901 temperature=480.494 | | Etotal =-10487.816 grad(E)=33.673 E(BOND)=2544.645 E(ANGL)=2237.730 | | E(DIHE)=2897.675 E(IMPR)=251.429 E(VDW )=359.077 E(ELEC)=-18860.752 | | E(HARM)=0.000 E(CDIH)=12.071 E(NCS )=0.000 E(NOE )=70.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2146.804 E(kin)=8168.632 temperature=475.934 | | Etotal =-10315.435 grad(E)=34.269 E(BOND)=2547.214 E(ANGL)=2293.168 | | E(DIHE)=2912.136 E(IMPR)=259.139 E(VDW )=365.636 E(ELEC)=-18789.985 | | E(HARM)=0.000 E(CDIH)=17.866 E(NCS )=0.000 E(NOE )=79.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.844 E(kin)=40.765 temperature=2.375 | | Etotal =59.640 grad(E)=0.214 E(BOND)=41.404 E(ANGL)=29.321 | | E(DIHE)=10.757 E(IMPR)=6.293 E(VDW )=17.181 E(ELEC)=34.183 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=8.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1973.705 E(kin)=8181.227 temperature=476.668 | | Etotal =-10154.932 grad(E)=34.443 E(BOND)=2564.226 E(ANGL)=2304.248 | | E(DIHE)=2910.381 E(IMPR)=267.753 E(VDW )=358.177 E(ELEC)=-18653.296 | | E(HARM)=0.000 E(CDIH)=16.445 E(NCS )=0.000 E(NOE )=77.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.483 E(kin)=47.186 temperature=2.749 | | Etotal =163.512 grad(E)=0.277 E(BOND)=44.978 E(ANGL)=44.764 | | E(DIHE)=15.329 E(IMPR)=16.483 E(VDW )=28.818 E(ELEC)=124.441 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=6.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2216.775 E(kin)=8213.551 temperature=478.551 | | Etotal =-10430.326 grad(E)=34.241 E(BOND)=2579.653 E(ANGL)=2211.532 | | E(DIHE)=2932.112 E(IMPR)=237.453 E(VDW )=385.738 E(ELEC)=-18854.361 | | E(HARM)=0.000 E(CDIH)=14.430 E(NCS )=0.000 E(NOE )=63.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2231.927 E(kin)=8150.517 temperature=474.879 | | Etotal =-10382.443 grad(E)=34.181 E(BOND)=2543.107 E(ANGL)=2267.052 | | E(DIHE)=2926.464 E(IMPR)=264.370 E(VDW )=396.725 E(ELEC)=-18870.262 | | E(HARM)=0.000 E(CDIH)=18.356 E(NCS )=0.000 E(NOE )=71.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.654 E(kin)=57.789 temperature=3.367 | | Etotal =59.827 grad(E)=0.225 E(BOND)=42.778 E(ANGL)=33.802 | | E(DIHE)=8.647 E(IMPR)=12.393 E(VDW )=16.302 E(ELEC)=42.161 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=6.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2038.260 E(kin)=8173.550 temperature=476.221 | | Etotal =-10211.810 grad(E)=34.377 E(BOND)=2558.946 E(ANGL)=2294.949 | | E(DIHE)=2914.402 E(IMPR)=266.907 E(VDW )=367.814 E(ELEC)=-18707.537 | | E(HARM)=0.000 E(CDIH)=16.923 E(NCS )=0.000 E(NOE )=75.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.568 E(kin)=51.784 temperature=3.017 | | Etotal =175.077 grad(E)=0.288 E(BOND)=45.369 E(ANGL)=45.254 | | E(DIHE)=15.602 E(IMPR)=15.631 E(VDW )=31.111 E(ELEC)=144.516 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=7.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : -0.04410 -0.03568 0.00565 ang. mom. [amu A/ps] : 362177.53269 -65771.12203 -57469.32170 kin. ener. [Kcal/mol] : 1.11791 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-2529.655 E(kin)=7789.930 temperature=453.870 | | Etotal =-10319.585 grad(E)=33.832 E(BOND)=2533.604 E(ANGL)=2273.340 | | E(DIHE)=2932.112 E(IMPR)=332.434 E(VDW )=385.738 E(ELEC)=-18854.361 | | E(HARM)=0.000 E(CDIH)=14.430 E(NCS )=0.000 E(NOE )=63.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3036.312 E(kin)=7706.699 temperature=449.020 | | Etotal =-10743.011 grad(E)=33.386 E(BOND)=2533.940 E(ANGL)=2139.488 | | E(DIHE)=2910.331 E(IMPR)=284.675 E(VDW )=392.842 E(ELEC)=-19088.358 | | E(HARM)=0.000 E(CDIH)=16.381 E(NCS )=0.000 E(NOE )=67.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2820.423 E(kin)=7783.731 temperature=453.508 | | Etotal =-10604.154 grad(E)=33.845 E(BOND)=2546.163 E(ANGL)=2184.692 | | E(DIHE)=2918.109 E(IMPR)=301.791 E(VDW )=358.681 E(ELEC)=-18995.744 | | E(HARM)=0.000 E(CDIH)=16.543 E(NCS )=0.000 E(NOE )=65.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.965 E(kin)=59.793 temperature=3.484 | | Etotal =161.047 grad(E)=0.310 E(BOND)=57.706 E(ANGL)=47.608 | | E(DIHE)=12.076 E(IMPR)=19.153 E(VDW )=18.985 E(ELEC)=60.145 | | E(HARM)=0.000 E(CDIH)=3.959 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 | ------------------------------------------------------------------------------- NBONDS: found 675445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3016.264 E(kin)=7705.138 temperature=448.929 | | Etotal =-10721.403 grad(E)=33.593 E(BOND)=2546.093 E(ANGL)=2109.939 | | E(DIHE)=2914.372 E(IMPR)=285.653 E(VDW )=541.598 E(ELEC)=-19191.902 | | E(HARM)=0.000 E(CDIH)=18.126 E(NCS )=0.000 E(NOE )=54.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2987.802 E(kin)=7722.072 temperature=449.916 | | Etotal =-10709.874 grad(E)=33.679 E(BOND)=2528.488 E(ANGL)=2127.171 | | E(DIHE)=2917.362 E(IMPR)=282.195 E(VDW )=435.417 E(ELEC)=-19092.171 | | E(HARM)=0.000 E(CDIH)=14.652 E(NCS )=0.000 E(NOE )=77.013 | | 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)=16.894 E(kin)=36.839 temperature=2.146 | | Etotal =35.640 grad(E)=0.140 E(BOND)=37.260 E(ANGL)=30.330 | | E(DIHE)=11.405 E(IMPR)=8.403 E(VDW )=36.352 E(ELEC)=39.241 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=10.248 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2904.113 E(kin)=7752.901 temperature=451.712 | | Etotal =-10657.014 grad(E)=33.762 E(BOND)=2537.326 E(ANGL)=2155.932 | | E(DIHE)=2917.736 E(IMPR)=291.993 E(VDW )=397.049 E(ELEC)=-19043.958 | | E(HARM)=0.000 E(CDIH)=15.598 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.516 E(kin)=58.452 temperature=3.406 | | Etotal =128.052 grad(E)=0.255 E(BOND)=49.368 E(ANGL)=49.197 | | E(DIHE)=11.752 E(IMPR)=17.741 E(VDW )=48.094 E(ELEC)=70.023 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=9.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3064.083 E(kin)=7769.430 temperature=452.675 | | Etotal =-10833.512 grad(E)=33.229 E(BOND)=2514.903 E(ANGL)=2084.761 | | E(DIHE)=2922.647 E(IMPR)=262.959 E(VDW )=481.609 E(ELEC)=-19174.382 | | E(HARM)=0.000 E(CDIH)=21.549 E(NCS )=0.000 E(NOE )=52.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2985.940 E(kin)=7730.320 temperature=450.396 | | Etotal =-10716.260 grad(E)=33.698 E(BOND)=2533.922 E(ANGL)=2121.976 | | E(DIHE)=2906.040 E(IMPR)=278.459 E(VDW )=535.111 E(ELEC)=-19173.289 | | E(HARM)=0.000 E(CDIH)=13.732 E(NCS )=0.000 E(NOE )=67.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.309 E(kin)=49.939 temperature=2.910 | | Etotal =68.343 grad(E)=0.292 E(BOND)=45.523 E(ANGL)=44.287 | | E(DIHE)=9.571 E(IMPR)=11.131 E(VDW )=36.231 E(ELEC)=26.744 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=12.775 | | 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)=-2931.389 E(kin)=7745.374 temperature=451.274 | | Etotal =-10676.763 grad(E)=33.741 E(BOND)=2536.191 E(ANGL)=2144.613 | | E(DIHE)=2913.837 E(IMPR)=287.482 E(VDW )=443.069 E(ELEC)=-19087.068 | | E(HARM)=0.000 E(CDIH)=14.976 E(NCS )=0.000 E(NOE )=70.137 | | 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 150 steps ----------------------- | E(kin)+E(total)=128.810 E(kin)=56.766 temperature=3.307 | | Etotal =115.189 grad(E)=0.270 E(BOND)=48.147 E(ANGL)=50.235 | | E(DIHE)=12.369 E(IMPR)=17.083 E(VDW )=78.838 E(ELEC)=84.996 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=11.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3001.721 E(kin)=7757.688 temperature=451.991 | | Etotal =-10759.410 grad(E)=32.955 E(BOND)=2490.614 E(ANGL)=2088.204 | | E(DIHE)=2916.479 E(IMPR)=282.952 E(VDW )=201.440 E(ELEC)=-18827.425 | | E(HARM)=0.000 E(CDIH)=11.607 E(NCS )=0.000 E(NOE )=76.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3054.411 E(kin)=7714.834 temperature=449.494 | | Etotal =-10769.245 grad(E)=33.583 E(BOND)=2509.692 E(ANGL)=2125.450 | | E(DIHE)=2919.447 E(IMPR)=281.098 E(VDW )=318.218 E(ELEC)=-19000.640 | | E(HARM)=0.000 E(CDIH)=13.135 E(NCS )=0.000 E(NOE )=64.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.943 E(kin)=54.823 temperature=3.194 | | Etotal =64.820 grad(E)=0.432 E(BOND)=50.382 E(ANGL)=50.453 | | E(DIHE)=4.962 E(IMPR)=5.048 E(VDW )=90.544 E(ELEC)=96.427 | | E(HARM)=0.000 E(CDIH)=3.653 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2962.144 E(kin)=7737.739 temperature=450.829 | | Etotal =-10699.883 grad(E)=33.701 E(BOND)=2529.566 E(ANGL)=2139.822 | | E(DIHE)=2915.240 E(IMPR)=285.886 E(VDW )=411.856 E(ELEC)=-19065.461 | | E(HARM)=0.000 E(CDIH)=14.516 E(NCS )=0.000 E(NOE )=68.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.298 E(kin)=57.819 temperature=3.369 | | Etotal =112.274 grad(E)=0.325 E(BOND)=50.049 E(ANGL)=50.970 | | E(DIHE)=11.261 E(IMPR)=15.260 E(VDW )=98.152 E(ELEC)=95.621 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=10.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : -0.01559 0.02840 0.03010 ang. mom. [amu A/ps] : 216317.64986 145069.12944 12567.53004 kin. ener. [Kcal/mol] : 0.67284 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-3420.100 E(kin)=7213.208 temperature=420.268 | | Etotal =-10633.308 grad(E)=32.630 E(BOND)=2446.564 E(ANGL)=2145.175 | | E(DIHE)=2916.479 E(IMPR)=396.133 E(VDW )=201.440 E(ELEC)=-18827.425 | | E(HARM)=0.000 E(CDIH)=11.607 E(NCS )=0.000 E(NOE )=76.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3784.880 E(kin)=7342.756 temperature=427.816 | | Etotal =-11127.635 grad(E)=31.980 E(BOND)=2370.508 E(ANGL)=1933.986 | | E(DIHE)=2934.666 E(IMPR)=263.922 E(VDW )=324.260 E(ELEC)=-19034.790 | | E(HARM)=0.000 E(CDIH)=19.655 E(NCS )=0.000 E(NOE )=60.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3589.020 E(kin)=7340.925 temperature=427.709 | | Etotal =-10929.945 grad(E)=32.430 E(BOND)=2402.048 E(ANGL)=2028.146 | | E(DIHE)=2925.616 E(IMPR)=319.010 E(VDW )=242.129 E(ELEC)=-18924.201 | | E(HARM)=0.000 E(CDIH)=13.211 E(NCS )=0.000 E(NOE )=64.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.472 E(kin)=49.612 temperature=2.891 | | Etotal =139.863 grad(E)=0.293 E(BOND)=53.614 E(ANGL)=63.274 | | E(DIHE)=14.296 E(IMPR)=29.661 E(VDW )=35.694 E(ELEC)=87.057 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=7.114 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3919.005 E(kin)=7287.900 temperature=424.619 | | Etotal =-11206.905 grad(E)=32.334 E(BOND)=2403.182 E(ANGL)=1948.287 | | E(DIHE)=2921.473 E(IMPR)=282.938 E(VDW )=413.358 E(ELEC)=-19244.950 | | E(HARM)=0.000 E(CDIH)=14.975 E(NCS )=0.000 E(NOE )=53.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3860.405 E(kin)=7311.094 temperature=425.971 | | Etotal =-11171.498 grad(E)=32.163 E(BOND)=2379.942 E(ANGL)=1960.121 | | E(DIHE)=2923.841 E(IMPR)=282.378 E(VDW )=393.681 E(ELEC)=-19191.319 | | E(HARM)=0.000 E(CDIH)=12.967 E(NCS )=0.000 E(NOE )=66.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.051 E(kin)=43.139 temperature=2.513 | | Etotal =68.861 grad(E)=0.327 E(BOND)=33.580 E(ANGL)=37.876 | | E(DIHE)=6.521 E(IMPR)=11.222 E(VDW )=34.811 E(ELEC)=87.454 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=10.406 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3724.712 E(kin)=7326.009 temperature=426.840 | | Etotal =-11050.722 grad(E)=32.296 E(BOND)=2390.995 E(ANGL)=1994.134 | | E(DIHE)=2924.729 E(IMPR)=300.694 E(VDW )=317.905 E(ELEC)=-19057.760 | | E(HARM)=0.000 E(CDIH)=13.089 E(NCS )=0.000 E(NOE )=65.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.748 E(kin)=48.823 temperature=2.845 | | Etotal =163.520 grad(E)=0.338 E(BOND)=46.078 E(ANGL)=62.257 | | E(DIHE)=11.146 E(IMPR)=28.954 E(VDW )=83.576 E(ELEC)=159.536 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=9.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4100.077 E(kin)=7330.542 temperature=427.104 | | Etotal =-11430.619 grad(E)=31.982 E(BOND)=2319.826 E(ANGL)=1993.941 | | E(DIHE)=2901.535 E(IMPR)=305.712 E(VDW )=437.957 E(ELEC)=-19465.097 | | E(HARM)=0.000 E(CDIH)=19.941 E(NCS )=0.000 E(NOE )=55.565 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3977.739 E(kin)=7317.996 temperature=426.373 | | Etotal =-11295.735 grad(E)=32.047 E(BOND)=2370.035 E(ANGL)=1962.580 | | E(DIHE)=2906.885 E(IMPR)=307.161 E(VDW )=428.824 E(ELEC)=-19346.769 | | E(HARM)=0.000 E(CDIH)=13.412 E(NCS )=0.000 E(NOE )=62.137 | | 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 50 steps ----------------------- | E(kin)+E(total)=61.615 E(kin)=50.344 temperature=2.933 | | Etotal =87.189 grad(E)=0.305 E(BOND)=45.953 E(ANGL)=39.323 | | E(DIHE)=10.659 E(IMPR)=11.580 E(VDW )=19.941 E(ELEC)=83.217 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=8.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3809.055 E(kin)=7323.338 temperature=426.684 | | Etotal =-11132.393 grad(E)=32.213 E(BOND)=2384.008 E(ANGL)=1983.616 | | E(DIHE)=2918.781 E(IMPR)=302.850 E(VDW )=354.878 E(ELEC)=-19154.097 | | E(HARM)=0.000 E(CDIH)=13.197 E(NCS )=0.000 E(NOE )=64.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.285 E(kin)=49.479 temperature=2.883 | | Etotal =183.576 grad(E)=0.348 E(BOND)=47.085 E(ANGL)=57.625 | | E(DIHE)=13.837 E(IMPR)=24.756 E(VDW )=86.737 E(ELEC)=194.518 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=8.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4066.856 E(kin)=7232.823 temperature=421.410 | | Etotal =-11299.679 grad(E)=32.478 E(BOND)=2414.400 E(ANGL)=2008.316 | | E(DIHE)=2916.346 E(IMPR)=301.068 E(VDW )=493.608 E(ELEC)=-19522.033 | | E(HARM)=0.000 E(CDIH)=19.855 E(NCS )=0.000 E(NOE )=68.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4094.949 E(kin)=7289.418 temperature=424.708 | | Etotal =-11384.367 grad(E)=31.923 E(BOND)=2354.571 E(ANGL)=1966.576 | | E(DIHE)=2896.000 E(IMPR)=308.766 E(VDW )=445.119 E(ELEC)=-19430.288 | | E(HARM)=0.000 E(CDIH)=15.369 E(NCS )=0.000 E(NOE )=59.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.418 E(kin)=46.047 temperature=2.683 | | Etotal =49.901 grad(E)=0.331 E(BOND)=44.456 E(ANGL)=39.559 | | E(DIHE)=10.602 E(IMPR)=11.157 E(VDW )=26.184 E(ELEC)=42.251 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=3.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3880.528 E(kin)=7314.858 temperature=426.190 | | Etotal =-11195.386 grad(E)=32.141 E(BOND)=2376.649 E(ANGL)=1979.356 | | E(DIHE)=2913.086 E(IMPR)=304.329 E(VDW )=377.438 E(ELEC)=-19223.144 | | E(HARM)=0.000 E(CDIH)=13.740 E(NCS )=0.000 E(NOE )=63.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=203.539 E(kin)=50.813 temperature=2.961 | | Etotal =194.428 grad(E)=0.366 E(BOND)=48.159 E(ANGL)=54.186 | | E(DIHE)=16.401 E(IMPR)=22.301 E(VDW )=85.678 E(ELEC)=207.671 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=8.272 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : 0.03393 -0.00435 -0.01578 ang. mom. [amu A/ps] : 72528.65667 151472.11856 7549.72699 kin. ener. [Kcal/mol] : 0.48827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-4199.670 E(kin)=6966.138 temperature=405.872 | | Etotal =-11165.808 grad(E)=32.220 E(BOND)=2372.211 E(ANGL)=2063.949 | | E(DIHE)=2916.346 E(IMPR)=421.496 E(VDW )=493.608 E(ELEC)=-19522.033 | | E(HARM)=0.000 E(CDIH)=19.855 E(NCS )=0.000 E(NOE )=68.761 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4827.743 E(kin)=6924.127 temperature=403.425 | | Etotal =-11751.871 grad(E)=31.461 E(BOND)=2266.973 E(ANGL)=1907.628 | | E(DIHE)=2910.002 E(IMPR)=304.046 E(VDW )=529.760 E(ELEC)=-19745.541 | | E(HARM)=0.000 E(CDIH)=14.129 E(NCS )=0.000 E(NOE )=61.132 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4559.786 E(kin)=6942.432 temperature=404.491 | | Etotal =-11502.218 grad(E)=31.507 E(BOND)=2299.889 E(ANGL)=1922.950 | | E(DIHE)=2908.049 E(IMPR)=342.038 E(VDW )=427.846 E(ELEC)=-19478.541 | | E(HARM)=0.000 E(CDIH)=13.782 E(NCS )=0.000 E(NOE )=61.769 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.636 E(kin)=53.025 temperature=3.089 | | Etotal =164.524 grad(E)=0.380 E(BOND)=43.231 E(ANGL)=63.317 | | E(DIHE)=9.373 E(IMPR)=23.023 E(VDW )=64.319 E(ELEC)=120.871 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=5.860 | | 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 686730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4981.007 E(kin)=6864.593 temperature=399.956 | | Etotal =-11845.601 grad(E)=30.966 E(BOND)=2229.174 E(ANGL)=1869.107 | | E(DIHE)=2921.536 E(IMPR)=346.055 E(VDW )=414.038 E(ELEC)=-19699.988 | | E(HARM)=0.000 E(CDIH)=10.966 E(NCS )=0.000 E(NOE )=63.513 | | 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)=-4909.623 E(kin)=6882.621 temperature=401.006 | | Etotal =-11792.245 grad(E)=31.063 E(BOND)=2255.219 E(ANGL)=1862.291 | | E(DIHE)=2920.455 E(IMPR)=316.937 E(VDW )=433.695 E(ELEC)=-19659.380 | | E(HARM)=0.000 E(CDIH)=13.539 E(NCS )=0.000 E(NOE )=64.999 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.599 E(kin)=47.176 temperature=2.749 | | Etotal =61.761 grad(E)=0.386 E(BOND)=38.090 E(ANGL)=36.296 | | E(DIHE)=12.419 E(IMPR)=10.246 E(VDW )=74.869 E(ELEC)=59.118 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=8.249 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4734.704 E(kin)=6912.527 temperature=402.749 | | Etotal =-11647.231 grad(E)=31.285 E(BOND)=2277.554 E(ANGL)=1892.620 | | E(DIHE)=2914.252 E(IMPR)=329.488 E(VDW )=430.770 E(ELEC)=-19568.961 | | E(HARM)=0.000 E(CDIH)=13.661 E(NCS )=0.000 E(NOE )=63.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=215.186 E(kin)=58.420 temperature=3.404 | | Etotal =190.971 grad(E)=0.443 E(BOND)=46.462 E(ANGL)=59.859 | | E(DIHE)=12.630 E(IMPR)=21.795 E(VDW )=69.855 E(ELEC)=131.256 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=7.335 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 687371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5040.820 E(kin)=6887.683 temperature=401.301 | | Etotal =-11928.502 grad(E)=30.664 E(BOND)=2189.338 E(ANGL)=1787.496 | | E(DIHE)=2900.169 E(IMPR)=323.222 E(VDW )=567.073 E(ELEC)=-19768.223 | | E(HARM)=0.000 E(CDIH)=13.372 E(NCS )=0.000 E(NOE )=59.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5017.601 E(kin)=6872.386 temperature=400.410 | | Etotal =-11889.987 grad(E)=30.935 E(BOND)=2246.298 E(ANGL)=1836.645 | | E(DIHE)=2919.343 E(IMPR)=323.803 E(VDW )=494.570 E(ELEC)=-19786.851 | | E(HARM)=0.000 E(CDIH)=12.945 E(NCS )=0.000 E(NOE )=63.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.429 E(kin)=47.083 temperature=2.743 | | Etotal =51.107 grad(E)=0.370 E(BOND)=34.243 E(ANGL)=45.136 | | E(DIHE)=13.120 E(IMPR)=13.356 E(VDW )=46.900 E(ELEC)=31.853 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=5.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4829.003 E(kin)=6899.146 temperature=401.969 | | Etotal =-11728.150 grad(E)=31.168 E(BOND)=2267.135 E(ANGL)=1873.962 | | E(DIHE)=2915.949 E(IMPR)=327.593 E(VDW )=452.037 E(ELEC)=-19641.591 | | E(HARM)=0.000 E(CDIH)=13.422 E(NCS )=0.000 E(NOE )=63.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=220.893 E(kin)=58.072 temperature=3.383 | | Etotal =195.652 grad(E)=0.451 E(BOND)=45.245 E(ANGL)=61.352 | | E(DIHE)=13.019 E(IMPR)=19.579 E(VDW )=69.935 E(ELEC)=149.579 | | E(HARM)=0.000 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=6.858 | | 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 688499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5194.544 E(kin)=6866.307 temperature=400.056 | | Etotal =-12060.851 grad(E)=30.485 E(BOND)=2213.388 E(ANGL)=1840.375 | | E(DIHE)=2880.808 E(IMPR)=321.957 E(VDW )=555.158 E(ELEC)=-19945.903 | | E(HARM)=0.000 E(CDIH)=9.188 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5122.533 E(kin)=6883.345 temperature=401.049 | | Etotal =-12005.879 grad(E)=30.853 E(BOND)=2233.249 E(ANGL)=1839.280 | | E(DIHE)=2877.815 E(IMPR)=310.880 E(VDW )=534.577 E(ELEC)=-19876.914 | | E(HARM)=0.000 E(CDIH)=13.862 E(NCS )=0.000 E(NOE )=61.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.038 E(kin)=44.213 temperature=2.576 | | Etotal =69.438 grad(E)=0.412 E(BOND)=29.671 E(ANGL)=41.218 | | E(DIHE)=9.747 E(IMPR)=13.149 E(VDW )=36.026 E(ELEC)=51.669 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=5.058 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4902.386 E(kin)=6895.196 temperature=401.739 | | Etotal =-11797.582 grad(E)=31.090 E(BOND)=2258.664 E(ANGL)=1865.291 | | E(DIHE)=2906.416 E(IMPR)=323.415 E(VDW )=472.672 E(ELEC)=-19700.422 | | E(HARM)=0.000 E(CDIH)=13.532 E(NCS )=0.000 E(NOE )=62.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=231.317 E(kin)=55.360 temperature=3.225 | | Etotal =210.660 grad(E)=0.462 E(BOND)=44.393 E(ANGL)=58.935 | | E(DIHE)=20.580 E(IMPR)=19.573 E(VDW )=72.595 E(ELEC)=166.826 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=6.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : -0.02444 -0.03195 0.00579 ang. mom. [amu A/ps] :-117572.77611 7854.53481-147939.57289 kin. ener. [Kcal/mol] : 0.56833 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-5460.692 E(kin)=6457.817 temperature=376.256 | | Etotal =-11918.509 grad(E)=30.327 E(BOND)=2175.229 E(ANGL)=1892.092 | | E(DIHE)=2880.808 E(IMPR)=450.740 E(VDW )=555.158 E(ELEC)=-19945.903 | | E(HARM)=0.000 E(CDIH)=9.188 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 | ------------------------------------------------------------------------------- NBONDS: found 690931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5864.298 E(kin)=6542.648 temperature=381.198 | | Etotal =-12406.946 grad(E)=29.610 E(BOND)=2097.743 E(ANGL)=1704.028 | | E(DIHE)=2902.625 E(IMPR)=307.556 E(VDW )=611.862 E(ELEC)=-20093.791 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=53.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5708.352 E(kin)=6487.873 temperature=378.007 | | Etotal =-12196.225 grad(E)=30.184 E(BOND)=2194.775 E(ANGL)=1794.198 | | E(DIHE)=2884.509 E(IMPR)=336.132 E(VDW )=580.384 E(ELEC)=-20061.281 | | E(HARM)=0.000 E(CDIH)=10.627 E(NCS )=0.000 E(NOE )=64.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.510 E(kin)=51.913 temperature=3.025 | | Etotal =115.992 grad(E)=0.346 E(BOND)=45.429 E(ANGL)=39.033 | | E(DIHE)=5.039 E(IMPR)=33.326 E(VDW )=30.525 E(ELEC)=70.567 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=8.320 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5979.929 E(kin)=6403.693 temperature=373.102 | | Etotal =-12383.622 grad(E)=30.012 E(BOND)=2151.150 E(ANGL)=1765.493 | | E(DIHE)=2894.375 E(IMPR)=317.196 E(VDW )=578.326 E(ELEC)=-20163.554 | | E(HARM)=0.000 E(CDIH)=16.025 E(NCS )=0.000 E(NOE )=57.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5918.562 E(kin)=6448.241 temperature=375.698 | | Etotal =-12366.803 grad(E)=29.932 E(BOND)=2172.817 E(ANGL)=1755.244 | | E(DIHE)=2911.110 E(IMPR)=319.112 E(VDW )=561.418 E(ELEC)=-20160.111 | | E(HARM)=0.000 E(CDIH)=11.373 E(NCS )=0.000 E(NOE )=62.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.122 E(kin)=48.853 temperature=2.846 | | Etotal =57.414 grad(E)=0.268 E(BOND)=39.823 E(ANGL)=33.487 | | E(DIHE)=9.817 E(IMPR)=7.983 E(VDW )=22.991 E(ELEC)=44.531 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=6.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5813.457 E(kin)=6468.057 temperature=376.852 | | Etotal =-12281.514 grad(E)=30.058 E(BOND)=2183.796 E(ANGL)=1774.721 | | E(DIHE)=2897.809 E(IMPR)=327.622 E(VDW )=570.901 E(ELEC)=-20110.696 | | E(HARM)=0.000 E(CDIH)=11.000 E(NCS )=0.000 E(NOE )=63.333 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.425 E(kin)=54.161 temperature=3.156 | | Etotal =125.098 grad(E)=0.334 E(BOND)=44.106 E(ANGL)=41.254 | | E(DIHE)=15.421 E(IMPR)=25.682 E(VDW )=28.637 E(ELEC)=76.962 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=7.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5963.886 E(kin)=6460.534 temperature=376.414 | | Etotal =-12424.420 grad(E)=29.798 E(BOND)=2110.073 E(ANGL)=1782.726 | | E(DIHE)=2924.510 E(IMPR)=325.388 E(VDW )=551.055 E(ELEC)=-20180.078 | | E(HARM)=0.000 E(CDIH)=9.166 E(NCS )=0.000 E(NOE )=52.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5966.642 E(kin)=6434.883 temperature=374.920 | | Etotal =-12401.524 grad(E)=29.878 E(BOND)=2168.395 E(ANGL)=1750.067 | | E(DIHE)=2907.888 E(IMPR)=304.812 E(VDW )=560.839 E(ELEC)=-20168.246 | | E(HARM)=0.000 E(CDIH)=12.660 E(NCS )=0.000 E(NOE )=62.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.019 E(kin)=36.570 temperature=2.131 | | Etotal =36.282 grad(E)=0.230 E(BOND)=40.229 E(ANGL)=32.039 | | E(DIHE)=9.196 E(IMPR)=10.480 E(VDW )=12.454 E(ELEC)=33.195 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=8.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5864.519 E(kin)=6456.999 temperature=376.208 | | Etotal =-12321.517 grad(E)=29.998 E(BOND)=2178.662 E(ANGL)=1766.503 | | E(DIHE)=2901.169 E(IMPR)=320.018 E(VDW )=567.547 E(ELEC)=-20129.879 | | E(HARM)=0.000 E(CDIH)=11.554 E(NCS )=0.000 E(NOE )=62.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.912 E(kin)=51.439 temperature=2.997 | | Etotal =118.627 grad(E)=0.315 E(BOND)=43.463 E(ANGL)=40.147 | | E(DIHE)=14.467 E(IMPR)=24.330 E(VDW )=24.919 E(ELEC)=71.078 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=7.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6159.540 E(kin)=6367.366 temperature=370.986 | | Etotal =-12526.907 grad(E)=30.053 E(BOND)=2174.851 E(ANGL)=1746.819 | | E(DIHE)=2894.074 E(IMPR)=334.538 E(VDW )=618.333 E(ELEC)=-20377.084 | | E(HARM)=0.000 E(CDIH)=11.747 E(NCS )=0.000 E(NOE )=69.816 | | 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)=-6078.487 E(kin)=6459.626 temperature=376.361 | | Etotal =-12538.113 grad(E)=29.749 E(BOND)=2154.736 E(ANGL)=1753.293 | | E(DIHE)=2904.520 E(IMPR)=328.125 E(VDW )=568.436 E(ELEC)=-20318.041 | | E(HARM)=0.000 E(CDIH)=12.672 E(NCS )=0.000 E(NOE )=58.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.243 E(kin)=48.771 temperature=2.842 | | Etotal =70.526 grad(E)=0.331 E(BOND)=42.107 E(ANGL)=28.955 | | E(DIHE)=8.486 E(IMPR)=15.229 E(VDW )=26.108 E(ELEC)=85.057 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=6.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5918.011 E(kin)=6457.656 temperature=376.246 | | Etotal =-12375.666 grad(E)=29.936 E(BOND)=2172.681 E(ANGL)=1763.200 | | E(DIHE)=2902.007 E(IMPR)=322.045 E(VDW )=567.769 E(ELEC)=-20176.920 | | E(HARM)=0.000 E(CDIH)=11.833 E(NCS )=0.000 E(NOE )=61.718 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.328 E(kin)=50.798 temperature=2.960 | | Etotal =143.506 grad(E)=0.337 E(BOND)=44.355 E(ANGL)=38.094 | | E(DIHE)=13.307 E(IMPR)=22.677 E(VDW )=25.224 E(ELEC)=110.617 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=7.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : -0.01054 -0.00190 0.04640 ang. mom. [amu A/ps] : -28124.35859-529072.58248 106564.87114 kin. ener. [Kcal/mol] : 0.78013 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-6391.325 E(kin)=5991.028 temperature=349.059 | | Etotal =-12382.353 grad(E)=29.956 E(BOND)=2137.870 E(ANGL)=1794.538 | | E(DIHE)=2894.074 E(IMPR)=468.354 E(VDW )=618.333 E(ELEC)=-20377.084 | | E(HARM)=0.000 E(CDIH)=11.747 E(NCS )=0.000 E(NOE )=69.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6887.018 E(kin)=6022.397 temperature=350.887 | | Etotal =-12909.415 grad(E)=28.931 E(BOND)=2037.445 E(ANGL)=1633.356 | | E(DIHE)=2912.278 E(IMPR)=310.455 E(VDW )=646.384 E(ELEC)=-20524.325 | | E(HARM)=0.000 E(CDIH)=11.469 E(NCS )=0.000 E(NOE )=63.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6747.572 E(kin)=6068.213 temperature=353.556 | | Etotal =-12815.784 grad(E)=29.124 E(BOND)=2089.133 E(ANGL)=1674.862 | | E(DIHE)=2898.598 E(IMPR)=339.634 E(VDW )=603.984 E(ELEC)=-20496.089 | | E(HARM)=0.000 E(CDIH)=11.341 E(NCS )=0.000 E(NOE )=62.754 | | 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)=167.843 E(kin)=61.716 temperature=3.596 | | Etotal =130.857 grad(E)=0.273 E(BOND)=36.881 E(ANGL)=35.269 | | E(DIHE)=9.988 E(IMPR)=39.942 E(VDW )=26.922 E(ELEC)=34.455 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=4.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7091.649 E(kin)=6021.242 temperature=350.819 | | Etotal =-13112.891 grad(E)=28.724 E(BOND)=2071.396 E(ANGL)=1608.672 | | E(DIHE)=2899.009 E(IMPR)=318.728 E(VDW )=625.679 E(ELEC)=-20709.492 | | E(HARM)=0.000 E(CDIH)=10.962 E(NCS )=0.000 E(NOE )=62.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7009.778 E(kin)=6032.731 temperature=351.489 | | Etotal =-13042.509 grad(E)=28.781 E(BOND)=2055.497 E(ANGL)=1632.096 | | E(DIHE)=2897.372 E(IMPR)=303.679 E(VDW )=647.873 E(ELEC)=-20652.218 | | E(HARM)=0.000 E(CDIH)=12.243 E(NCS )=0.000 E(NOE )=60.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.541 E(kin)=38.397 temperature=2.237 | | Etotal =68.077 grad(E)=0.236 E(BOND)=28.840 E(ANGL)=35.716 | | E(DIHE)=5.325 E(IMPR)=7.483 E(VDW )=35.251 E(ELEC)=78.878 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=3.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6878.675 E(kin)=6050.472 temperature=352.522 | | Etotal =-12929.147 grad(E)=28.953 E(BOND)=2072.315 E(ANGL)=1653.479 | | E(DIHE)=2897.985 E(IMPR)=321.657 E(VDW )=625.928 E(ELEC)=-20574.153 | | E(HARM)=0.000 E(CDIH)=11.792 E(NCS )=0.000 E(NOE )=61.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.815 E(kin)=54.372 temperature=3.168 | | Etotal =154.045 grad(E)=0.308 E(BOND)=37.133 E(ANGL)=41.436 | | E(DIHE)=8.027 E(IMPR)=33.895 E(VDW )=38.279 E(ELEC)=98.987 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=3.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7143.537 E(kin)=6058.178 temperature=352.971 | | Etotal =-13201.715 grad(E)=28.073 E(BOND)=2002.503 E(ANGL)=1611.094 | | E(DIHE)=2918.412 E(IMPR)=289.266 E(VDW )=689.999 E(ELEC)=-20780.937 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=61.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7104.389 E(kin)=6013.337 temperature=350.359 | | Etotal =-13117.725 grad(E)=28.679 E(BOND)=2048.905 E(ANGL)=1641.591 | | E(DIHE)=2909.667 E(IMPR)=314.418 E(VDW )=665.716 E(ELEC)=-20774.350 | | E(HARM)=0.000 E(CDIH)=9.767 E(NCS )=0.000 E(NOE )=66.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.199 E(kin)=37.258 temperature=2.171 | | Etotal =42.166 grad(E)=0.294 E(BOND)=29.457 E(ANGL)=31.286 | | E(DIHE)=8.179 E(IMPR)=13.306 E(VDW )=30.489 E(ELEC)=30.725 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=3.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6953.913 E(kin)=6038.093 temperature=351.801 | | Etotal =-12992.006 grad(E)=28.861 E(BOND)=2064.512 E(ANGL)=1649.516 | | E(DIHE)=2901.879 E(IMPR)=319.244 E(VDW )=639.191 E(ELEC)=-20640.886 | | E(HARM)=0.000 E(CDIH)=11.117 E(NCS )=0.000 E(NOE )=63.421 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.493 E(kin)=52.346 temperature=3.050 | | Etotal =155.934 grad(E)=0.330 E(BOND)=36.472 E(ANGL)=38.760 | | E(DIHE)=9.776 E(IMPR)=28.923 E(VDW )=40.478 E(ELEC)=125.512 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=4.274 | | 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 699834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7221.895 E(kin)=6018.200 temperature=350.642 | | Etotal =-13240.094 grad(E)=28.449 E(BOND)=2049.783 E(ANGL)=1606.933 | | E(DIHE)=2907.678 E(IMPR)=293.783 E(VDW )=670.384 E(ELEC)=-20847.186 | | E(HARM)=0.000 E(CDIH)=12.030 E(NCS )=0.000 E(NOE )=66.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7182.215 E(kin)=6015.890 temperature=350.508 | | Etotal =-13198.105 grad(E)=28.659 E(BOND)=2046.417 E(ANGL)=1611.061 | | E(DIHE)=2907.412 E(IMPR)=300.139 E(VDW )=691.094 E(ELEC)=-20825.062 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=60.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.837 E(kin)=46.713 temperature=2.722 | | Etotal =63.903 grad(E)=0.346 E(BOND)=30.608 E(ANGL)=34.556 | | E(DIHE)=18.486 E(IMPR)=11.991 E(VDW )=23.092 E(ELEC)=38.645 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=9.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7010.988 E(kin)=6032.543 temperature=351.478 | | Etotal =-13043.531 grad(E)=28.811 E(BOND)=2059.988 E(ANGL)=1639.902 | | E(DIHE)=2903.262 E(IMPR)=314.468 E(VDW )=652.167 E(ELEC)=-20686.930 | | E(HARM)=0.000 E(CDIH)=10.816 E(NCS )=0.000 E(NOE )=62.796 | | 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)=188.488 E(kin)=51.894 temperature=3.024 | | Etotal =164.990 grad(E)=0.345 E(BOND)=35.962 E(ANGL)=41.262 | | E(DIHE)=12.762 E(IMPR)=27.052 E(VDW )=43.212 E(ELEC)=136.193 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=5.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : 0.04955 -0.01398 -0.00582 ang. mom. [amu A/ps] : 139096.95809 94313.74524 -36599.34474 kin. ener. [Kcal/mol] : 0.92375 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-7534.350 E(kin)=5573.572 temperature=324.736 | | Etotal =-13107.922 grad(E)=28.435 E(BOND)=2017.314 E(ANGL)=1654.060 | | E(DIHE)=2907.678 E(IMPR)=411.297 E(VDW )=670.384 E(ELEC)=-20847.186 | | E(HARM)=0.000 E(CDIH)=12.030 E(NCS )=0.000 E(NOE )=66.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7893.836 E(kin)=5637.320 temperature=328.451 | | Etotal =-13531.156 grad(E)=27.667 E(BOND)=1988.955 E(ANGL)=1503.737 | | E(DIHE)=2904.927 E(IMPR)=295.566 E(VDW )=665.210 E(ELEC)=-20969.809 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=72.258 | | 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)=-7750.842 E(kin)=5623.355 temperature=327.637 | | Etotal =-13374.197 grad(E)=28.178 E(BOND)=1993.142 E(ANGL)=1565.771 | | E(DIHE)=2896.528 E(IMPR)=310.646 E(VDW )=655.263 E(ELEC)=-20876.142 | | E(HARM)=0.000 E(CDIH)=12.076 E(NCS )=0.000 E(NOE )=68.519 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.257 E(kin)=36.861 temperature=2.148 | | Etotal =100.496 grad(E)=0.278 E(BOND)=26.902 E(ANGL)=40.634 | | E(DIHE)=7.020 E(IMPR)=29.407 E(VDW )=19.848 E(ELEC)=54.458 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=4.837 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7984.289 E(kin)=5579.514 temperature=325.083 | | Etotal =-13563.803 grad(E)=27.955 E(BOND)=2015.112 E(ANGL)=1550.753 | | E(DIHE)=2901.171 E(IMPR)=284.228 E(VDW )=735.939 E(ELEC)=-21134.658 | | E(HARM)=0.000 E(CDIH)=16.678 E(NCS )=0.000 E(NOE )=66.974 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7959.966 E(kin)=5588.344 temperature=325.597 | | Etotal =-13548.310 grad(E)=27.912 E(BOND)=1981.254 E(ANGL)=1542.766 | | E(DIHE)=2913.777 E(IMPR)=286.104 E(VDW )=721.279 E(ELEC)=-21073.031 | | E(HARM)=0.000 E(CDIH)=11.644 E(NCS )=0.000 E(NOE )=67.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.550 E(kin)=36.673 temperature=2.137 | | Etotal =51.895 grad(E)=0.285 E(BOND)=30.389 E(ANGL)=25.574 | | E(DIHE)=7.391 E(IMPR)=14.886 E(VDW )=22.367 E(ELEC)=68.477 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=5.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7855.404 E(kin)=5605.849 temperature=326.617 | | Etotal =-13461.254 grad(E)=28.045 E(BOND)=1987.198 E(ANGL)=1554.268 | | E(DIHE)=2905.152 E(IMPR)=298.375 E(VDW )=688.271 E(ELEC)=-20974.587 | | E(HARM)=0.000 E(CDIH)=11.860 E(NCS )=0.000 E(NOE )=68.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.682 E(kin)=40.722 temperature=2.373 | | Etotal =118.217 grad(E)=0.311 E(BOND)=29.308 E(ANGL)=35.845 | | E(DIHE)=11.240 E(IMPR)=26.339 E(VDW )=39.200 E(ELEC)=116.270 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=5.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8142.516 E(kin)=5595.346 temperature=326.005 | | Etotal =-13737.861 grad(E)=27.456 E(BOND)=1906.686 E(ANGL)=1492.441 | | E(DIHE)=2917.432 E(IMPR)=301.178 E(VDW )=627.270 E(ELEC)=-21055.105 | | E(HARM)=0.000 E(CDIH)=12.457 E(NCS )=0.000 E(NOE )=59.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8105.766 E(kin)=5597.731 temperature=326.144 | | Etotal =-13703.497 grad(E)=27.702 E(BOND)=1952.804 E(ANGL)=1501.337 | | E(DIHE)=2905.714 E(IMPR)=295.395 E(VDW )=674.649 E(ELEC)=-21109.998 | | E(HARM)=0.000 E(CDIH)=10.464 E(NCS )=0.000 E(NOE )=66.138 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.380 E(kin)=33.368 temperature=1.944 | | Etotal =40.701 grad(E)=0.182 E(BOND)=29.009 E(ANGL)=24.747 | | E(DIHE)=6.363 E(IMPR)=12.114 E(VDW )=48.697 E(ELEC)=49.876 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=4.637 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7938.858 E(kin)=5603.143 temperature=326.459 | | Etotal =-13542.001 grad(E)=27.931 E(BOND)=1975.734 E(ANGL)=1536.624 | | E(DIHE)=2905.340 E(IMPR)=297.382 E(VDW )=683.731 E(ELEC)=-21019.724 | | E(HARM)=0.000 E(CDIH)=11.395 E(NCS )=0.000 E(NOE )=67.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.915 E(kin)=38.617 temperature=2.250 | | Etotal =151.359 grad(E)=0.319 E(BOND)=33.407 E(ANGL)=41.028 | | E(DIHE)=9.889 E(IMPR)=22.658 E(VDW )=43.083 E(ELEC)=117.968 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=5.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8179.427 E(kin)=5573.985 temperature=324.761 | | Etotal =-13753.412 grad(E)=27.567 E(BOND)=1893.324 E(ANGL)=1513.438 | | E(DIHE)=2894.158 E(IMPR)=309.829 E(VDW )=766.428 E(ELEC)=-21200.415 | | E(HARM)=0.000 E(CDIH)=9.885 E(NCS )=0.000 E(NOE )=59.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8127.831 E(kin)=5582.514 temperature=325.257 | | Etotal =-13710.344 grad(E)=27.681 E(BOND)=1949.449 E(ANGL)=1531.005 | | E(DIHE)=2902.710 E(IMPR)=303.030 E(VDW )=708.066 E(ELEC)=-21173.851 | | E(HARM)=0.000 E(CDIH)=11.774 E(NCS )=0.000 E(NOE )=57.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.590 E(kin)=27.045 temperature=1.576 | | Etotal =34.134 grad(E)=0.106 E(BOND)=27.036 E(ANGL)=19.939 | | E(DIHE)=18.121 E(IMPR)=9.829 E(VDW )=79.628 E(ELEC)=99.238 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=3.499 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7986.101 E(kin)=5597.986 temperature=326.159 | | Etotal =-13584.087 grad(E)=27.868 E(BOND)=1969.162 E(ANGL)=1535.220 | | E(DIHE)=2904.682 E(IMPR)=298.794 E(VDW )=689.815 E(ELEC)=-21058.256 | | E(HARM)=0.000 E(CDIH)=11.489 E(NCS )=0.000 E(NOE )=65.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.086 E(kin)=37.164 temperature=2.165 | | Etotal =150.954 grad(E)=0.302 E(BOND)=33.901 E(ANGL)=36.984 | | E(DIHE)=12.519 E(IMPR)=20.376 E(VDW )=55.573 E(ELEC)=131.732 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=6.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : 0.02837 0.00211 -0.01197 ang. mom. [amu A/ps] : 31762.82116-220891.64464 -54366.15775 kin. ener. [Kcal/mol] : 0.32771 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-8459.617 E(kin)=5159.085 temperature=300.587 | | Etotal =-13618.701 grad(E)=27.692 E(BOND)=1862.586 E(ANGL)=1557.676 | | E(DIHE)=2894.158 E(IMPR)=431.041 E(VDW )=766.428 E(ELEC)=-21200.415 | | E(HARM)=0.000 E(CDIH)=9.885 E(NCS )=0.000 E(NOE )=59.939 | | 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 707506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9024.043 E(kin)=5184.996 temperature=302.097 | | Etotal =-14209.039 grad(E)=26.711 E(BOND)=1855.510 E(ANGL)=1427.836 | | E(DIHE)=2896.490 E(IMPR)=313.564 E(VDW )=748.633 E(ELEC)=-21533.201 | | E(HARM)=0.000 E(CDIH)=12.097 E(NCS )=0.000 E(NOE )=70.033 | | 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)=-8792.644 E(kin)=5218.362 temperature=304.041 | | Etotal =-14011.006 grad(E)=27.120 E(BOND)=1886.971 E(ANGL)=1488.296 | | E(DIHE)=2894.882 E(IMPR)=315.115 E(VDW )=752.363 E(ELEC)=-21420.831 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=60.268 | | 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 50 steps ----------------------- | E(kin)+E(total)=179.600 E(kin)=41.277 temperature=2.405 | | Etotal =160.269 grad(E)=0.277 E(BOND)=39.101 E(ANGL)=37.562 | | E(DIHE)=7.146 E(IMPR)=26.711 E(VDW )=13.844 E(ELEC)=97.494 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=3.701 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9098.914 E(kin)=5190.098 temperature=302.394 | | Etotal =-14289.012 grad(E)=26.608 E(BOND)=1879.267 E(ANGL)=1408.760 | | E(DIHE)=2898.944 E(IMPR)=274.319 E(VDW )=760.085 E(ELEC)=-21576.622 | | E(HARM)=0.000 E(CDIH)=10.272 E(NCS )=0.000 E(NOE )=55.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9068.123 E(kin)=5158.688 temperature=300.564 | | Etotal =-14226.811 grad(E)=26.809 E(BOND)=1860.515 E(ANGL)=1441.691 | | E(DIHE)=2901.075 E(IMPR)=290.392 E(VDW )=764.517 E(ELEC)=-21561.256 | | E(HARM)=0.000 E(CDIH)=11.244 E(NCS )=0.000 E(NOE )=65.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.543 E(kin)=30.351 temperature=1.768 | | Etotal =30.768 grad(E)=0.152 E(BOND)=37.962 E(ANGL)=24.623 | | E(DIHE)=6.656 E(IMPR)=15.021 E(VDW )=17.019 E(ELEC)=33.302 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=4.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8930.383 E(kin)=5188.525 temperature=302.302 | | Etotal =-14118.909 grad(E)=26.964 E(BOND)=1873.743 E(ANGL)=1464.993 | | E(DIHE)=2897.979 E(IMPR)=302.754 E(VDW )=758.440 E(ELEC)=-21491.043 | | E(HARM)=0.000 E(CDIH)=11.587 E(NCS )=0.000 E(NOE )=62.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=187.633 E(kin)=46.933 temperature=2.734 | | Etotal =157.985 grad(E)=0.272 E(BOND)=40.743 E(ANGL)=39.391 | | E(DIHE)=7.568 E(IMPR)=24.947 E(VDW )=16.661 E(ELEC)=101.177 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=4.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9272.464 E(kin)=5208.114 temperature=303.444 | | Etotal =-14480.578 grad(E)=26.217 E(BOND)=1850.167 E(ANGL)=1358.535 | | E(DIHE)=2894.599 E(IMPR)=288.541 E(VDW )=818.623 E(ELEC)=-21767.137 | | E(HARM)=0.000 E(CDIH)=11.232 E(NCS )=0.000 E(NOE )=64.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9163.445 E(kin)=5170.159 temperature=301.232 | | Etotal =-14333.604 grad(E)=26.675 E(BOND)=1851.052 E(ANGL)=1422.736 | | E(DIHE)=2899.551 E(IMPR)=281.258 E(VDW )=813.100 E(ELEC)=-21680.632 | | E(HARM)=0.000 E(CDIH)=10.968 E(NCS )=0.000 E(NOE )=68.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.030 E(kin)=29.845 temperature=1.739 | | Etotal =72.727 grad(E)=0.220 E(BOND)=37.928 E(ANGL)=29.849 | | E(DIHE)=7.398 E(IMPR)=16.263 E(VDW )=28.737 E(ELEC)=82.652 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=7.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9008.071 E(kin)=5182.403 temperature=301.946 | | Etotal =-14190.474 grad(E)=26.868 E(BOND)=1866.179 E(ANGL)=1450.908 | | E(DIHE)=2898.503 E(IMPR)=295.589 E(VDW )=776.660 E(ELEC)=-21554.240 | | E(HARM)=0.000 E(CDIH)=11.381 E(NCS )=0.000 E(NOE )=64.547 | | 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 150 steps ----------------------- | E(kin)+E(total)=191.478 E(kin)=42.899 temperature=2.499 | | Etotal =169.251 grad(E)=0.290 E(BOND)=41.238 E(ANGL)=41.572 | | E(DIHE)=7.548 E(IMPR)=24.612 E(VDW )=33.530 E(ELEC)=130.726 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=6.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9373.753 E(kin)=5178.057 temperature=301.692 | | Etotal =-14551.810 grad(E)=26.079 E(BOND)=1800.966 E(ANGL)=1399.016 | | E(DIHE)=2895.636 E(IMPR)=296.414 E(VDW )=848.496 E(ELEC)=-21860.136 | | E(HARM)=0.000 E(CDIH)=11.043 E(NCS )=0.000 E(NOE )=56.756 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9360.825 E(kin)=5160.222 temperature=300.653 | | Etotal =-14521.047 grad(E)=26.436 E(BOND)=1834.254 E(ANGL)=1406.498 | | E(DIHE)=2890.598 E(IMPR)=284.041 E(VDW )=862.978 E(ELEC)=-21867.732 | | E(HARM)=0.000 E(CDIH)=10.818 E(NCS )=0.000 E(NOE )=57.497 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.986 E(kin)=34.103 temperature=1.987 | | Etotal =36.248 grad(E)=0.273 E(BOND)=38.097 E(ANGL)=27.608 | | E(DIHE)=5.946 E(IMPR)=9.489 E(VDW )=28.246 E(ELEC)=58.407 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=5.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9096.259 E(kin)=5176.858 temperature=301.622 | | Etotal =-14273.117 grad(E)=26.760 E(BOND)=1858.198 E(ANGL)=1439.805 | | E(DIHE)=2896.527 E(IMPR)=292.702 E(VDW )=798.240 E(ELEC)=-21632.613 | | E(HARM)=0.000 E(CDIH)=11.240 E(NCS )=0.000 E(NOE )=62.784 | | 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 200 steps ----------------------- | E(kin)+E(total)=226.057 E(kin)=41.991 temperature=2.447 | | Etotal =205.676 grad(E)=0.342 E(BOND)=42.771 E(ANGL)=43.087 | | E(DIHE)=7.955 E(IMPR)=22.401 E(VDW )=49.393 E(ELEC)=179.156 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=6.652 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : -0.02006 0.01644 0.00956 ang. mom. [amu A/ps] : -51307.66951-187430.74585 34125.76323 kin. ener. [Kcal/mol] : 0.26297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-9770.238 E(kin)=4674.651 temperature=272.362 | | Etotal =-14444.889 grad(E)=26.286 E(BOND)=1771.194 E(ANGL)=1442.422 | | E(DIHE)=2895.636 E(IMPR)=389.701 E(VDW )=848.496 E(ELEC)=-21860.136 | | E(HARM)=0.000 E(CDIH)=11.043 E(NCS )=0.000 E(NOE )=56.756 | | 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 714234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10191.763 E(kin)=4718.245 temperature=274.902 | | Etotal =-14910.008 grad(E)=25.594 E(BOND)=1705.859 E(ANGL)=1327.790 | | E(DIHE)=2912.256 E(IMPR)=307.994 E(VDW )=819.042 E(ELEC)=-22045.092 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=55.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10004.865 E(kin)=4772.251 temperature=278.049 | | Etotal =-14777.117 grad(E)=25.730 E(BOND)=1744.368 E(ANGL)=1351.418 | | E(DIHE)=2905.836 E(IMPR)=291.178 E(VDW )=811.608 E(ELEC)=-21955.110 | | E(HARM)=0.000 E(CDIH)=10.033 E(NCS )=0.000 E(NOE )=63.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.293 E(kin)=33.726 temperature=1.965 | | Etotal =129.415 grad(E)=0.264 E(BOND)=38.548 E(ANGL)=36.682 | | E(DIHE)=7.055 E(IMPR)=23.378 E(VDW )=19.828 E(ELEC)=54.239 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=4.841 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 714505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10261.639 E(kin)=4672.964 temperature=272.264 | | Etotal =-14934.603 grad(E)=25.687 E(BOND)=1731.622 E(ANGL)=1323.745 | | E(DIHE)=2893.390 E(IMPR)=291.291 E(VDW )=942.178 E(ELEC)=-22196.960 | | E(HARM)=0.000 E(CDIH)=12.494 E(NCS )=0.000 E(NOE )=67.638 | | 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)=-10217.814 E(kin)=4727.952 temperature=275.468 | | Etotal =-14945.767 grad(E)=25.437 E(BOND)=1722.731 E(ANGL)=1299.040 | | E(DIHE)=2905.179 E(IMPR)=285.112 E(VDW )=895.811 E(ELEC)=-22134.168 | | E(HARM)=0.000 E(CDIH)=11.770 E(NCS )=0.000 E(NOE )=68.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.894 E(kin)=23.677 temperature=1.379 | | Etotal =33.858 grad(E)=0.204 E(BOND)=32.675 E(ANGL)=21.337 | | E(DIHE)=7.076 E(IMPR)=9.664 E(VDW )=33.451 E(ELEC)=41.423 | | E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=6.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10111.340 E(kin)=4750.102 temperature=276.758 | | Etotal =-14861.442 grad(E)=25.584 E(BOND)=1733.549 E(ANGL)=1325.229 | | E(DIHE)=2905.508 E(IMPR)=288.145 E(VDW )=853.710 E(ELEC)=-22044.639 | | E(HARM)=0.000 E(CDIH)=10.902 E(NCS )=0.000 E(NOE )=66.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.946 E(kin)=36.601 temperature=2.132 | | Etotal =126.720 grad(E)=0.278 E(BOND)=37.334 E(ANGL)=39.828 | | E(DIHE)=7.073 E(IMPR)=18.142 E(VDW )=50.285 E(ELEC)=101.707 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=6.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10310.191 E(kin)=4671.105 temperature=272.156 | | Etotal =-14981.296 grad(E)=25.478 E(BOND)=1728.503 E(ANGL)=1262.159 | | E(DIHE)=2918.538 E(IMPR)=294.456 E(VDW )=887.980 E(ELEC)=-22163.253 | | E(HARM)=0.000 E(CDIH)=12.657 E(NCS )=0.000 E(NOE )=77.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10289.874 E(kin)=4725.667 temperature=275.334 | | Etotal =-15015.542 grad(E)=25.328 E(BOND)=1711.231 E(ANGL)=1324.512 | | E(DIHE)=2899.667 E(IMPR)=277.759 E(VDW )=917.877 E(ELEC)=-22221.622 | | E(HARM)=0.000 E(CDIH)=9.522 E(NCS )=0.000 E(NOE )=65.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.384 E(kin)=32.574 temperature=1.898 | | Etotal =52.356 grad(E)=0.160 E(BOND)=21.876 E(ANGL)=25.132 | | E(DIHE)=11.000 E(IMPR)=9.951 E(VDW )=48.494 E(ELEC)=30.702 | | E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=6.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10170.851 E(kin)=4741.957 temperature=276.284 | | Etotal =-14912.808 grad(E)=25.499 E(BOND)=1726.110 E(ANGL)=1324.990 | | E(DIHE)=2903.561 E(IMPR)=284.683 E(VDW )=875.099 E(ELEC)=-22103.633 | | E(HARM)=0.000 E(CDIH)=10.442 E(NCS )=0.000 E(NOE )=65.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.223 E(kin)=37.141 temperature=2.164 | | Etotal =129.985 grad(E)=0.273 E(BOND)=34.633 E(ANGL)=35.612 | | E(DIHE)=9.015 E(IMPR)=16.625 E(VDW )=58.178 E(ELEC)=119.043 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=6.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10367.425 E(kin)=4754.193 temperature=276.997 | | Etotal =-15121.619 grad(E)=25.044 E(BOND)=1680.536 E(ANGL)=1312.912 | | E(DIHE)=2898.986 E(IMPR)=282.575 E(VDW )=945.011 E(ELEC)=-22316.063 | | E(HARM)=0.000 E(CDIH)=9.611 E(NCS )=0.000 E(NOE )=64.814 | | 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)=-10336.724 E(kin)=4728.477 temperature=275.498 | | Etotal =-15065.201 grad(E)=25.262 E(BOND)=1711.793 E(ANGL)=1309.071 | | E(DIHE)=2900.666 E(IMPR)=291.996 E(VDW )=877.035 E(ELEC)=-22228.746 | | E(HARM)=0.000 E(CDIH)=9.829 E(NCS )=0.000 E(NOE )=63.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.864 E(kin)=21.245 temperature=1.238 | | Etotal =28.935 grad(E)=0.139 E(BOND)=25.460 E(ANGL)=20.190 | | E(DIHE)=10.782 E(IMPR)=6.969 E(VDW )=43.729 E(ELEC)=61.536 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=6.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10212.319 E(kin)=4738.587 temperature=276.087 | | Etotal =-14950.906 grad(E)=25.439 E(BOND)=1722.531 E(ANGL)=1321.010 | | E(DIHE)=2902.837 E(IMPR)=286.511 E(VDW )=875.583 E(ELEC)=-22134.911 | | E(HARM)=0.000 E(CDIH)=10.289 E(NCS )=0.000 E(NOE )=65.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.462 E(kin)=34.373 temperature=2.003 | | Etotal =131.285 grad(E)=0.267 E(BOND)=33.167 E(ANGL)=33.175 | | E(DIHE)=9.570 E(IMPR)=15.149 E(VDW )=54.929 E(ELEC)=120.457 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=6.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : -0.00205 -0.00023 0.03015 ang. mom. [amu A/ps] :-179561.85789 4659.23876 43135.81594 kin. ener. [Kcal/mol] : 0.31411 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-10819.628 E(kin)=4194.497 temperature=244.387 | | Etotal =-15014.125 grad(E)=25.404 E(BOND)=1654.179 E(ANGL)=1354.205 | | E(DIHE)=2898.986 E(IMPR)=375.133 E(VDW )=945.011 E(ELEC)=-22316.063 | | E(HARM)=0.000 E(CDIH)=9.611 E(NCS )=0.000 E(NOE )=64.814 | | 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 720545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11185.817 E(kin)=4332.886 temperature=252.450 | | Etotal =-15518.703 grad(E)=24.725 E(BOND)=1648.059 E(ANGL)=1179.112 | | E(DIHE)=2905.996 E(IMPR)=280.549 E(VDW )=872.329 E(ELEC)=-22489.511 | | E(HARM)=0.000 E(CDIH)=7.403 E(NCS )=0.000 E(NOE )=77.360 | | 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)=-10989.897 E(kin)=4338.778 temperature=252.793 | | Etotal =-15328.676 grad(E)=24.915 E(BOND)=1663.028 E(ANGL)=1242.089 | | E(DIHE)=2898.261 E(IMPR)=281.971 E(VDW )=923.362 E(ELEC)=-22409.908 | | E(HARM)=0.000 E(CDIH)=9.745 E(NCS )=0.000 E(NOE )=62.775 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.149 E(kin)=28.355 temperature=1.652 | | Etotal =125.031 grad(E)=0.224 E(BOND)=35.109 E(ANGL)=40.270 | | E(DIHE)=5.289 E(IMPR)=17.726 E(VDW )=19.825 E(ELEC)=60.255 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=6.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11339.745 E(kin)=4308.317 temperature=251.018 | | Etotal =-15648.062 grad(E)=24.510 E(BOND)=1688.828 E(ANGL)=1194.910 | | E(DIHE)=2883.521 E(IMPR)=252.661 E(VDW )=1004.916 E(ELEC)=-22747.846 | | E(HARM)=0.000 E(CDIH)=13.559 E(NCS )=0.000 E(NOE )=61.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11258.978 E(kin)=4308.750 temperature=251.043 | | Etotal =-15567.728 grad(E)=24.575 E(BOND)=1643.442 E(ANGL)=1205.105 | | E(DIHE)=2889.985 E(IMPR)=263.455 E(VDW )=946.315 E(ELEC)=-22589.042 | | E(HARM)=0.000 E(CDIH)=9.308 E(NCS )=0.000 E(NOE )=63.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.507 E(kin)=28.502 temperature=1.661 | | Etotal =49.235 grad(E)=0.178 E(BOND)=28.369 E(ANGL)=16.648 | | E(DIHE)=10.908 E(IMPR)=8.505 E(VDW )=56.639 E(ELEC)=80.256 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=8.406 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11124.438 E(kin)=4323.764 temperature=251.918 | | Etotal =-15448.202 grad(E)=24.745 E(BOND)=1653.235 E(ANGL)=1223.597 | | E(DIHE)=2894.123 E(IMPR)=272.713 E(VDW )=934.839 E(ELEC)=-22499.475 | | E(HARM)=0.000 E(CDIH)=9.527 E(NCS )=0.000 E(NOE )=63.240 | | 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 100 steps ----------------------- | E(kin)+E(total)=161.315 E(kin)=32.150 temperature=1.873 | | Etotal =152.692 grad(E)=0.265 E(BOND)=33.386 E(ANGL)=35.936 | | E(DIHE)=9.518 E(IMPR)=16.703 E(VDW )=43.957 E(ELEC)=114.272 | | E(HARM)=0.000 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=7.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11351.952 E(kin)=4254.185 temperature=247.864 | | Etotal =-15606.137 grad(E)=24.759 E(BOND)=1681.654 E(ANGL)=1222.423 | | E(DIHE)=2889.486 E(IMPR)=259.636 E(VDW )=1052.090 E(ELEC)=-22784.144 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=66.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11355.729 E(kin)=4291.839 temperature=250.058 | | Etotal =-15647.568 grad(E)=24.429 E(BOND)=1633.482 E(ANGL)=1214.707 | | E(DIHE)=2891.198 E(IMPR)=259.084 E(VDW )=1001.535 E(ELEC)=-22722.835 | | E(HARM)=0.000 E(CDIH)=9.463 E(NCS )=0.000 E(NOE )=65.798 | | 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)=10.627 E(kin)=24.493 temperature=1.427 | | Etotal =24.894 grad(E)=0.164 E(BOND)=29.089 E(ANGL)=27.767 | | E(DIHE)=4.042 E(IMPR)=10.489 E(VDW )=30.941 E(ELEC)=31.967 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=6.128 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11201.535 E(kin)=4313.123 temperature=251.298 | | Etotal =-15514.657 grad(E)=24.640 E(BOND)=1646.651 E(ANGL)=1220.634 | | E(DIHE)=2893.148 E(IMPR)=268.170 E(VDW )=957.071 E(ELEC)=-22573.928 | | E(HARM)=0.000 E(CDIH)=9.506 E(NCS )=0.000 E(NOE )=64.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.096 E(kin)=33.400 temperature=1.946 | | Etotal =156.788 grad(E)=0.279 E(BOND)=33.344 E(ANGL)=33.697 | | E(DIHE)=8.231 E(IMPR)=16.246 E(VDW )=50.949 E(ELEC)=141.889 | | E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=7.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11428.524 E(kin)=4299.802 temperature=250.522 | | Etotal =-15728.325 grad(E)=24.307 E(BOND)=1622.976 E(ANGL)=1236.047 | | E(DIHE)=2892.882 E(IMPR)=259.957 E(VDW )=1023.213 E(ELEC)=-22819.787 | | E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=48.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11393.477 E(kin)=4300.778 temperature=250.579 | | Etotal =-15694.255 grad(E)=24.377 E(BOND)=1627.944 E(ANGL)=1204.893 | | E(DIHE)=2904.208 E(IMPR)=257.431 E(VDW )=1016.629 E(ELEC)=-22771.151 | | E(HARM)=0.000 E(CDIH)=9.080 E(NCS )=0.000 E(NOE )=56.712 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.664 E(kin)=23.538 temperature=1.371 | | Etotal =32.709 grad(E)=0.262 E(BOND)=30.462 E(ANGL)=22.833 | | E(DIHE)=7.489 E(IMPR)=8.934 E(VDW )=32.760 E(ELEC)=55.329 | | E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=5.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11249.520 E(kin)=4310.036 temperature=251.118 | | Etotal =-15559.557 grad(E)=24.574 E(BOND)=1641.974 E(ANGL)=1216.698 | | E(DIHE)=2895.913 E(IMPR)=265.485 E(VDW )=971.961 E(ELEC)=-22623.234 | | E(HARM)=0.000 E(CDIH)=9.399 E(NCS )=0.000 E(NOE )=62.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.303 E(kin)=31.682 temperature=1.846 | | Etotal =157.328 grad(E)=0.297 E(BOND)=33.637 E(ANGL)=32.069 | | E(DIHE)=9.369 E(IMPR)=15.477 E(VDW )=53.668 E(ELEC)=152.177 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=7.477 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : 0.00402 0.01453 -0.00836 ang. mom. [amu A/ps] : 67017.32733 46858.78572-256027.79979 kin. ener. [Kcal/mol] : 0.10222 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-11692.228 E(kin)=3932.651 temperature=229.130 | | Etotal =-15624.879 grad(E)=24.963 E(BOND)=1599.267 E(ANGL)=1277.111 | | E(DIHE)=2892.882 E(IMPR)=346.049 E(VDW )=1023.213 E(ELEC)=-22819.787 | | E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=48.815 | | 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 731497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12246.375 E(kin)=3922.428 temperature=228.535 | | Etotal =-16168.802 grad(E)=23.673 E(BOND)=1568.199 E(ANGL)=1074.269 | | E(DIHE)=2891.512 E(IMPR)=262.190 E(VDW )=995.743 E(ELEC)=-23040.062 | | E(HARM)=0.000 E(CDIH)=7.872 E(NCS )=0.000 E(NOE )=71.475 | | 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)=-12026.453 E(kin)=3929.195 temperature=228.929 | | Etotal =-15955.648 grad(E)=24.177 E(BOND)=1576.594 E(ANGL)=1126.539 | | E(DIHE)=2899.985 E(IMPR)=267.795 E(VDW )=991.433 E(ELEC)=-22887.751 | | E(HARM)=0.000 E(CDIH)=10.302 E(NCS )=0.000 E(NOE )=59.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.160 E(kin)=28.404 temperature=1.655 | | Etotal =139.051 grad(E)=0.288 E(BOND)=28.088 E(ANGL)=45.821 | | E(DIHE)=8.442 E(IMPR)=14.207 E(VDW )=26.075 E(ELEC)=75.458 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=6.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12406.378 E(kin)=3903.028 temperature=227.405 | | Etotal =-16309.405 grad(E)=23.525 E(BOND)=1557.899 E(ANGL)=1077.671 | | E(DIHE)=2894.666 E(IMPR)=237.206 E(VDW )=1106.709 E(ELEC)=-23252.762 | | E(HARM)=0.000 E(CDIH)=7.057 E(NCS )=0.000 E(NOE )=62.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12333.866 E(kin)=3880.822 temperature=226.111 | | Etotal =-16214.688 grad(E)=23.711 E(BOND)=1554.299 E(ANGL)=1096.671 | | E(DIHE)=2886.395 E(IMPR)=248.903 E(VDW )=1054.815 E(ELEC)=-23127.666 | | E(HARM)=0.000 E(CDIH)=8.256 E(NCS )=0.000 E(NOE )=63.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.891 E(kin)=20.647 temperature=1.203 | | Etotal =51.170 grad(E)=0.149 E(BOND)=22.707 E(ANGL)=21.735 | | E(DIHE)=6.786 E(IMPR)=9.126 E(VDW )=38.682 E(ELEC)=75.818 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=3.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12180.160 E(kin)=3905.009 temperature=227.520 | | Etotal =-16085.168 grad(E)=23.944 E(BOND)=1565.447 E(ANGL)=1111.605 | | E(DIHE)=2893.190 E(IMPR)=258.349 E(VDW )=1023.124 E(ELEC)=-23007.709 | | E(HARM)=0.000 E(CDIH)=9.279 E(NCS )=0.000 E(NOE )=61.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.316 E(kin)=34.663 temperature=2.020 | | Etotal =166.590 grad(E)=0.327 E(BOND)=27.866 E(ANGL)=38.846 | | E(DIHE)=10.238 E(IMPR)=15.225 E(VDW )=45.743 E(ELEC)=141.813 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=5.497 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 733468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12364.480 E(kin)=3871.559 temperature=225.571 | | Etotal =-16236.038 grad(E)=23.641 E(BOND)=1582.442 E(ANGL)=1067.770 | | E(DIHE)=2893.370 E(IMPR)=256.143 E(VDW )=1113.961 E(ELEC)=-23223.032 | | E(HARM)=0.000 E(CDIH)=7.533 E(NCS )=0.000 E(NOE )=65.775 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12394.848 E(kin)=3856.205 temperature=224.676 | | Etotal =-16251.053 grad(E)=23.587 E(BOND)=1547.979 E(ANGL)=1085.054 | | E(DIHE)=2892.216 E(IMPR)=249.015 E(VDW )=1105.205 E(ELEC)=-23206.380 | | E(HARM)=0.000 E(CDIH)=10.129 E(NCS )=0.000 E(NOE )=65.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.748 E(kin)=19.557 temperature=1.139 | | Etotal =27.028 grad(E)=0.128 E(BOND)=24.179 E(ANGL)=11.839 | | E(DIHE)=6.207 E(IMPR)=12.942 E(VDW )=13.970 E(ELEC)=24.401 | | E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=2.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12251.722 E(kin)=3888.741 temperature=226.572 | | Etotal =-16140.463 grad(E)=23.825 E(BOND)=1559.624 E(ANGL)=1102.755 | | E(DIHE)=2892.865 E(IMPR)=255.238 E(VDW )=1050.484 E(ELEC)=-23073.932 | | E(HARM)=0.000 E(CDIH)=9.562 E(NCS )=0.000 E(NOE )=62.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.534 E(kin)=38.181 temperature=2.225 | | Etotal =157.671 grad(E)=0.324 E(BOND)=27.935 E(ANGL)=34.776 | | E(DIHE)=9.107 E(IMPR)=15.157 E(VDW )=54.380 E(ELEC)=149.589 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=5.150 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12449.013 E(kin)=3880.188 temperature=226.074 | | Etotal =-16329.201 grad(E)=23.454 E(BOND)=1570.891 E(ANGL)=1081.188 | | E(DIHE)=2889.677 E(IMPR)=244.218 E(VDW )=1088.208 E(ELEC)=-23274.446 | | E(HARM)=0.000 E(CDIH)=13.154 E(NCS )=0.000 E(NOE )=57.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12438.787 E(kin)=3872.188 temperature=225.608 | | Etotal =-16310.975 grad(E)=23.506 E(BOND)=1547.311 E(ANGL)=1099.507 | | E(DIHE)=2892.198 E(IMPR)=249.197 E(VDW )=1069.322 E(ELEC)=-23237.764 | | E(HARM)=0.000 E(CDIH)=10.449 E(NCS )=0.000 E(NOE )=58.804 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.894 E(kin)=24.791 temperature=1.444 | | Etotal =29.785 grad(E)=0.148 E(BOND)=23.420 E(ANGL)=14.867 | | E(DIHE)=6.215 E(IMPR)=10.730 E(VDW )=18.453 E(ELEC)=23.564 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=3.829 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12298.489 E(kin)=3884.603 temperature=226.331 | | Etotal =-16183.091 grad(E)=23.745 E(BOND)=1556.546 E(ANGL)=1101.943 | | E(DIHE)=2892.698 E(IMPR)=253.728 E(VDW )=1055.194 E(ELEC)=-23114.890 | | E(HARM)=0.000 E(CDIH)=9.784 E(NCS )=0.000 E(NOE )=61.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.960 E(kin)=36.033 temperature=2.099 | | Etotal =155.943 grad(E)=0.321 E(BOND)=27.401 E(ANGL)=31.053 | | E(DIHE)=8.482 E(IMPR)=14.419 E(VDW )=48.678 E(ELEC)=148.169 | | E(HARM)=0.000 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=5.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : 0.00827 0.01226 -0.01658 ang. mom. [amu A/ps] : -54326.48647 47292.49406 51053.20295 kin. ener. [Kcal/mol] : 0.16990 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-12855.118 E(kin)=3441.330 temperature=200.504 | | Etotal =-16296.448 grad(E)=23.585 E(BOND)=1547.181 E(ANGL)=1118.048 | | E(DIHE)=2889.677 E(IMPR)=263.821 E(VDW )=1088.208 E(ELEC)=-23274.446 | | E(HARM)=0.000 E(CDIH)=13.154 E(NCS )=0.000 E(NOE )=57.910 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 738328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13316.274 E(kin)=3451.719 temperature=201.110 | | Etotal =-16767.993 grad(E)=22.179 E(BOND)=1460.033 E(ANGL)=976.246 | | E(DIHE)=2886.123 E(IMPR)=236.878 E(VDW )=1165.629 E(ELEC)=-23574.926 | | E(HARM)=0.000 E(CDIH)=8.589 E(NCS )=0.000 E(NOE )=73.436 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13110.216 E(kin)=3488.446 temperature=203.249 | | Etotal =-16598.662 grad(E)=22.763 E(BOND)=1496.482 E(ANGL)=1022.624 | | E(DIHE)=2896.868 E(IMPR)=234.028 E(VDW )=1119.177 E(ELEC)=-23439.029 | | E(HARM)=0.000 E(CDIH)=10.592 E(NCS )=0.000 E(NOE )=60.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.895 E(kin)=24.635 temperature=1.435 | | Etotal =139.304 grad(E)=0.304 E(BOND)=22.437 E(ANGL)=33.883 | | E(DIHE)=6.573 E(IMPR)=8.662 E(VDW )=14.312 E(ELEC)=99.660 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=3.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13439.645 E(kin)=3439.783 temperature=200.414 | | Etotal =-16879.428 grad(E)=22.166 E(BOND)=1473.485 E(ANGL)=986.505 | | E(DIHE)=2891.224 E(IMPR)=228.937 E(VDW )=1196.122 E(ELEC)=-23723.104 | | E(HARM)=0.000 E(CDIH)=6.989 E(NCS )=0.000 E(NOE )=60.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13376.448 E(kin)=3447.413 temperature=200.859 | | Etotal =-16823.860 grad(E)=22.403 E(BOND)=1467.667 E(ANGL)=979.989 | | E(DIHE)=2891.699 E(IMPR)=229.278 E(VDW )=1201.524 E(ELEC)=-23665.772 | | E(HARM)=0.000 E(CDIH)=10.147 E(NCS )=0.000 E(NOE )=61.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.234 E(kin)=22.147 temperature=1.290 | | Etotal =54.518 grad(E)=0.164 E(BOND)=22.671 E(ANGL)=12.701 | | E(DIHE)=3.725 E(IMPR)=8.334 E(VDW )=15.819 E(ELEC)=69.151 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=4.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13243.332 E(kin)=3467.929 temperature=202.054 | | Etotal =-16711.261 grad(E)=22.583 E(BOND)=1482.074 E(ANGL)=1001.306 | | E(DIHE)=2894.283 E(IMPR)=231.653 E(VDW )=1160.350 E(ELEC)=-23552.401 | | E(HARM)=0.000 E(CDIH)=10.369 E(NCS )=0.000 E(NOE )=61.103 | | 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 100 steps ----------------------- | E(kin)+E(total)=173.543 E(kin)=31.139 temperature=1.814 | | Etotal =154.491 grad(E)=0.303 E(BOND)=26.763 E(ANGL)=33.304 | | E(DIHE)=5.935 E(IMPR)=8.825 E(VDW )=43.849 E(ELEC)=142.162 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=3.916 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13525.489 E(kin)=3432.600 temperature=199.996 | | Etotal =-16958.089 grad(E)=22.306 E(BOND)=1461.179 E(ANGL)=933.150 | | E(DIHE)=2891.916 E(IMPR)=239.436 E(VDW )=1236.436 E(ELEC)=-23800.453 | | E(HARM)=0.000 E(CDIH)=9.527 E(NCS )=0.000 E(NOE )=70.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13484.822 E(kin)=3443.902 temperature=200.654 | | Etotal =-16928.724 grad(E)=22.224 E(BOND)=1459.257 E(ANGL)=969.992 | | E(DIHE)=2889.939 E(IMPR)=225.261 E(VDW )=1188.709 E(ELEC)=-23731.472 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=62.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.556 E(kin)=16.733 temperature=0.975 | | Etotal =35.843 grad(E)=0.151 E(BOND)=18.656 E(ANGL)=18.125 | | E(DIHE)=2.662 E(IMPR)=6.368 E(VDW )=19.499 E(ELEC)=38.551 | | E(HARM)=0.000 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=5.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13323.829 E(kin)=3459.920 temperature=201.587 | | Etotal =-16783.749 grad(E)=22.463 E(BOND)=1474.469 E(ANGL)=990.868 | | E(DIHE)=2892.835 E(IMPR)=229.523 E(VDW )=1169.803 E(ELEC)=-23612.091 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=61.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.792 E(kin)=29.462 temperature=1.717 | | Etotal =163.856 grad(E)=0.312 E(BOND)=26.631 E(ANGL)=32.662 | | E(DIHE)=5.481 E(IMPR)=8.633 E(VDW )=39.841 E(ELEC)=145.240 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=4.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13471.292 E(kin)=3455.896 temperature=201.353 | | Etotal =-16927.189 grad(E)=22.227 E(BOND)=1443.065 E(ANGL)=1009.523 | | E(DIHE)=2891.237 E(IMPR)=245.242 E(VDW )=1170.941 E(ELEC)=-23749.903 | | E(HARM)=0.000 E(CDIH)=8.365 E(NCS )=0.000 E(NOE )=54.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13462.417 E(kin)=3426.227 temperature=199.624 | | Etotal =-16888.645 grad(E)=22.247 E(BOND)=1461.928 E(ANGL)=980.467 | | E(DIHE)=2892.162 E(IMPR)=229.080 E(VDW )=1210.143 E(ELEC)=-23731.692 | | E(HARM)=0.000 E(CDIH)=9.200 E(NCS )=0.000 E(NOE )=60.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.566 E(kin)=28.309 temperature=1.649 | | Etotal =43.106 grad(E)=0.117 E(BOND)=18.827 E(ANGL)=17.688 | | E(DIHE)=5.159 E(IMPR)=8.675 E(VDW )=16.223 E(ELEC)=35.498 | | E(HARM)=0.000 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=4.033 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13358.476 E(kin)=3451.497 temperature=201.097 | | Etotal =-16809.973 grad(E)=22.409 E(BOND)=1471.333 E(ANGL)=988.268 | | E(DIHE)=2892.667 E(IMPR)=229.412 E(VDW )=1179.888 E(ELEC)=-23641.991 | | E(HARM)=0.000 E(CDIH)=9.230 E(NCS )=0.000 E(NOE )=61.220 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.628 E(kin)=32.623 temperature=1.901 | | Etotal =150.546 grad(E)=0.292 E(BOND)=25.495 E(ANGL)=29.977 | | E(DIHE)=5.410 E(IMPR)=8.645 E(VDW )=39.514 E(ELEC)=137.179 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=4.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : -0.01360 -0.01306 0.00097 ang. mom. [amu A/ps] : -59128.49338 -69216.21105 223106.36683 kin. ener. [Kcal/mol] : 0.12265 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-13917.196 E(kin)=2985.000 temperature=173.917 | | Etotal =-16902.196 grad(E)=22.326 E(BOND)=1421.663 E(ANGL)=1044.627 | | E(DIHE)=2891.237 E(IMPR)=256.533 E(VDW )=1170.941 E(ELEC)=-23749.903 | | E(HARM)=0.000 E(CDIH)=8.365 E(NCS )=0.000 E(NOE )=54.341 | | 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 747535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14377.673 E(kin)=3007.016 temperature=175.200 | | Etotal =-17384.689 grad(E)=21.305 E(BOND)=1395.296 E(ANGL)=911.279 | | E(DIHE)=2884.428 E(IMPR)=210.973 E(VDW )=1280.177 E(ELEC)=-24139.424 | | E(HARM)=0.000 E(CDIH)=7.573 E(NCS )=0.000 E(NOE )=65.009 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14173.429 E(kin)=3060.270 temperature=178.302 | | Etotal =-17233.699 grad(E)=21.405 E(BOND)=1401.071 E(ANGL)=926.668 | | E(DIHE)=2892.173 E(IMPR)=223.146 E(VDW )=1236.785 E(ELEC)=-23979.771 | | E(HARM)=0.000 E(CDIH)=8.372 E(NCS )=0.000 E(NOE )=57.856 | | 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)=143.651 E(kin)=29.032 temperature=1.692 | | Etotal =133.798 grad(E)=0.364 E(BOND)=33.108 E(ANGL)=39.912 | | E(DIHE)=5.845 E(IMPR)=11.454 E(VDW )=26.736 E(ELEC)=89.544 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=6.044 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14469.996 E(kin)=3046.493 temperature=177.500 | | Etotal =-17516.489 grad(E)=20.879 E(BOND)=1384.470 E(ANGL)=870.368 | | E(DIHE)=2891.169 E(IMPR)=209.048 E(VDW )=1323.670 E(ELEC)=-24262.390 | | E(HARM)=0.000 E(CDIH)=11.399 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14435.941 E(kin)=3015.654 temperature=175.703 | | Etotal =-17451.594 grad(E)=20.944 E(BOND)=1379.990 E(ANGL)=884.486 | | E(DIHE)=2891.904 E(IMPR)=207.043 E(VDW )=1304.506 E(ELEC)=-24185.730 | | E(HARM)=0.000 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=57.992 | | 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)=28.888 E(kin)=26.223 temperature=1.528 | | Etotal =36.124 grad(E)=0.242 E(BOND)=20.382 E(ANGL)=18.986 | | E(DIHE)=3.498 E(IMPR)=6.377 E(VDW )=12.479 E(ELEC)=45.301 | | E(HARM)=0.000 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=4.306 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14304.685 E(kin)=3037.962 temperature=177.003 | | Etotal =-17342.647 grad(E)=21.174 E(BOND)=1390.530 E(ANGL)=905.577 | | E(DIHE)=2892.039 E(IMPR)=215.094 E(VDW )=1270.645 E(ELEC)=-24082.750 | | E(HARM)=0.000 E(CDIH)=8.293 E(NCS )=0.000 E(NOE )=57.924 | | 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 100 steps ----------------------- | E(kin)+E(total)=167.222 E(kin)=35.537 temperature=2.071 | | Etotal =146.537 grad(E)=0.385 E(BOND)=29.443 E(ANGL)=37.704 | | E(DIHE)=4.819 E(IMPR)=12.278 E(VDW )=39.772 E(ELEC)=125.060 | | E(HARM)=0.000 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=5.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14571.204 E(kin)=3038.278 temperature=177.021 | | Etotal =-17609.482 grad(E)=20.510 E(BOND)=1376.436 E(ANGL)=842.446 | | E(DIHE)=2887.801 E(IMPR)=203.022 E(VDW )=1265.921 E(ELEC)=-24255.556 | | E(HARM)=0.000 E(CDIH)=8.479 E(NCS )=0.000 E(NOE )=61.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14538.434 E(kin)=3015.630 temperature=175.702 | | Etotal =-17554.063 grad(E)=20.755 E(BOND)=1365.323 E(ANGL)=872.885 | | E(DIHE)=2884.054 E(IMPR)=207.141 E(VDW )=1289.679 E(ELEC)=-24243.085 | | E(HARM)=0.000 E(CDIH)=10.806 E(NCS )=0.000 E(NOE )=59.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.494 E(kin)=22.242 temperature=1.296 | | Etotal =31.916 grad(E)=0.182 E(BOND)=28.983 E(ANGL)=23.169 | | E(DIHE)=4.689 E(IMPR)=8.760 E(VDW )=13.107 E(ELEC)=28.389 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=2.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14382.601 E(kin)=3030.518 temperature=176.569 | | Etotal =-17413.119 grad(E)=21.035 E(BOND)=1382.128 E(ANGL)=894.680 | | E(DIHE)=2889.377 E(IMPR)=212.443 E(VDW )=1276.990 E(ELEC)=-24136.195 | | E(HARM)=0.000 E(CDIH)=9.131 E(NCS )=0.000 E(NOE )=58.328 | | 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 150 steps ----------------------- | E(kin)+E(total)=176.278 E(kin)=33.432 temperature=1.948 | | Etotal =156.804 grad(E)=0.386 E(BOND)=31.609 E(ANGL)=36.934 | | E(DIHE)=6.081 E(IMPR)=11.838 E(VDW )=34.530 E(ELEC)=128.094 | | E(HARM)=0.000 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=4.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14552.678 E(kin)=3004.152 temperature=175.033 | | Etotal =-17556.829 grad(E)=20.759 E(BOND)=1378.864 E(ANGL)=904.762 | | E(DIHE)=2881.967 E(IMPR)=195.715 E(VDW )=1286.209 E(ELEC)=-24269.970 | | E(HARM)=0.000 E(CDIH)=8.615 E(NCS )=0.000 E(NOE )=57.010 | | 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)=-14578.283 E(kin)=3000.604 temperature=174.826 | | Etotal =-17578.887 grad(E)=20.690 E(BOND)=1363.525 E(ANGL)=885.048 | | E(DIHE)=2884.830 E(IMPR)=201.210 E(VDW )=1305.466 E(ELEC)=-24284.035 | | E(HARM)=0.000 E(CDIH)=9.253 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.938 E(kin)=18.913 temperature=1.102 | | Etotal =23.496 grad(E)=0.136 E(BOND)=29.662 E(ANGL)=20.803 | | E(DIHE)=5.868 E(IMPR)=6.362 E(VDW )=24.080 E(ELEC)=41.782 | | E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=3.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14431.522 E(kin)=3023.039 temperature=176.133 | | Etotal =-17454.561 grad(E)=20.948 E(BOND)=1377.477 E(ANGL)=892.272 | | E(DIHE)=2888.240 E(IMPR)=209.635 E(VDW )=1284.109 E(ELEC)=-24173.155 | | E(HARM)=0.000 E(CDIH)=9.161 E(NCS )=0.000 E(NOE )=57.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.720 E(kin)=33.098 temperature=1.928 | | Etotal =154.049 grad(E)=0.373 E(BOND)=32.159 E(ANGL)=33.892 | | E(DIHE)=6.342 E(IMPR)=11.785 E(VDW )=34.514 E(ELEC)=129.771 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=4.500 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : -0.00697 0.00185 -0.00128 ang. mom. [amu A/ps] :-157888.42041 5816.62063 -55793.62968 kin. ener. [Kcal/mol] : 0.01845 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-14930.503 E(kin)=2595.041 temperature=151.196 | | Etotal =-17525.544 grad(E)=20.903 E(BOND)=1368.058 E(ANGL)=937.571 | | E(DIHE)=2881.967 E(IMPR)=204.996 E(VDW )=1286.209 E(ELEC)=-24269.970 | | E(HARM)=0.000 E(CDIH)=8.615 E(NCS )=0.000 E(NOE )=57.010 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15427.001 E(kin)=2576.481 temperature=150.115 | | Etotal =-18003.483 grad(E)=19.545 E(BOND)=1294.213 E(ANGL)=778.300 | | E(DIHE)=2875.781 E(IMPR)=179.545 E(VDW )=1281.958 E(ELEC)=-24484.137 | | E(HARM)=0.000 E(CDIH)=9.161 E(NCS )=0.000 E(NOE )=61.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15224.250 E(kin)=2634.238 temperature=153.480 | | Etotal =-17858.488 grad(E)=19.928 E(BOND)=1303.437 E(ANGL)=833.828 | | E(DIHE)=2881.462 E(IMPR)=185.881 E(VDW )=1267.725 E(ELEC)=-24397.039 | | E(HARM)=0.000 E(CDIH)=8.982 E(NCS )=0.000 E(NOE )=57.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.827 E(kin)=27.489 temperature=1.602 | | Etotal =138.127 grad(E)=0.308 E(BOND)=31.608 E(ANGL)=41.265 | | E(DIHE)=4.486 E(IMPR)=9.295 E(VDW )=13.298 E(ELEC)=78.025 | | E(HARM)=0.000 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=3.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15519.704 E(kin)=2570.875 temperature=149.788 | | Etotal =-18090.579 grad(E)=19.431 E(BOND)=1287.057 E(ANGL)=787.260 | | E(DIHE)=2884.026 E(IMPR)=186.186 E(VDW )=1350.098 E(ELEC)=-24644.174 | | E(HARM)=0.000 E(CDIH)=8.222 E(NCS )=0.000 E(NOE )=50.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15468.038 E(kin)=2585.857 temperature=150.661 | | Etotal =-18053.896 grad(E)=19.472 E(BOND)=1277.325 E(ANGL)=794.283 | | E(DIHE)=2880.690 E(IMPR)=177.190 E(VDW )=1322.301 E(ELEC)=-24574.084 | | E(HARM)=0.000 E(CDIH)=9.509 E(NCS )=0.000 E(NOE )=58.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.244 E(kin)=13.929 temperature=0.812 | | Etotal =35.662 grad(E)=0.104 E(BOND)=31.227 E(ANGL)=13.740 | | E(DIHE)=3.063 E(IMPR)=6.486 E(VDW )=12.107 E(ELEC)=55.729 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=4.028 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15346.144 E(kin)=2610.047 temperature=152.071 | | Etotal =-17956.192 grad(E)=19.700 E(BOND)=1290.381 E(ANGL)=814.056 | | E(DIHE)=2881.076 E(IMPR)=181.536 E(VDW )=1295.013 E(ELEC)=-24485.562 | | E(HARM)=0.000 E(CDIH)=9.246 E(NCS )=0.000 E(NOE )=58.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.359 E(kin)=32.557 temperature=1.897 | | Etotal =140.433 grad(E)=0.324 E(BOND)=34.023 E(ANGL)=36.562 | | E(DIHE)=3.860 E(IMPR)=9.117 E(VDW )=30.106 E(ELEC)=111.503 | | E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=3.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15596.682 E(kin)=2549.106 temperature=148.520 | | Etotal =-18145.788 grad(E)=19.376 E(BOND)=1296.450 E(ANGL)=800.951 | | E(DIHE)=2865.885 E(IMPR)=179.428 E(VDW )=1343.962 E(ELEC)=-24703.054 | | E(HARM)=0.000 E(CDIH)=7.650 E(NCS )=0.000 E(NOE )=62.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15549.130 E(kin)=2583.687 temperature=150.535 | | Etotal =-18132.817 grad(E)=19.331 E(BOND)=1264.856 E(ANGL)=787.884 | | E(DIHE)=2872.573 E(IMPR)=177.536 E(VDW )=1337.791 E(ELEC)=-24641.193 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=59.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.329 E(kin)=13.555 temperature=0.790 | | Etotal =27.739 grad(E)=0.132 E(BOND)=27.351 E(ANGL)=10.823 | | E(DIHE)=4.339 E(IMPR)=6.938 E(VDW )=19.913 E(ELEC)=41.556 | | E(HARM)=0.000 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=5.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15413.806 E(kin)=2601.261 temperature=151.559 | | Etotal =-18015.067 grad(E)=19.577 E(BOND)=1281.873 E(ANGL)=805.332 | | E(DIHE)=2878.242 E(IMPR)=180.203 E(VDW )=1309.272 E(ELEC)=-24537.439 | | E(HARM)=0.000 E(CDIH)=8.877 E(NCS )=0.000 E(NOE )=58.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.651 E(kin)=30.370 temperature=1.769 | | Etotal =142.607 grad(E)=0.325 E(BOND)=34.145 E(ANGL)=32.900 | | E(DIHE)=5.681 E(IMPR)=8.661 E(VDW )=33.809 E(ELEC)=119.360 | | E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=4.418 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15544.700 E(kin)=2578.831 temperature=150.252 | | Etotal =-18123.531 grad(E)=19.360 E(BOND)=1272.334 E(ANGL)=823.390 | | E(DIHE)=2890.648 E(IMPR)=190.017 E(VDW )=1428.106 E(ELEC)=-24790.328 | | E(HARM)=0.000 E(CDIH)=10.840 E(NCS )=0.000 E(NOE )=51.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15580.688 E(kin)=2568.925 temperature=149.675 | | Etotal =-18149.613 grad(E)=19.273 E(BOND)=1263.955 E(ANGL)=788.563 | | E(DIHE)=2889.821 E(IMPR)=179.007 E(VDW )=1382.399 E(ELEC)=-24719.001 | | E(HARM)=0.000 E(CDIH)=9.258 E(NCS )=0.000 E(NOE )=56.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.656 E(kin)=17.612 temperature=1.026 | | Etotal =26.219 grad(E)=0.213 E(BOND)=27.976 E(ANGL)=17.590 | | E(DIHE)=8.949 E(IMPR)=7.670 E(VDW )=50.021 E(ELEC)=56.149 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=5.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15455.527 E(kin)=2593.177 temperature=151.088 | | Etotal =-18048.703 grad(E)=19.501 E(BOND)=1277.393 E(ANGL)=801.140 | | E(DIHE)=2881.136 E(IMPR)=179.904 E(VDW )=1327.554 E(ELEC)=-24582.829 | | E(HARM)=0.000 E(CDIH)=8.972 E(NCS )=0.000 E(NOE )=58.027 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.619 E(kin)=31.070 temperature=1.810 | | Etotal =137.181 grad(E)=0.329 E(BOND)=33.619 E(ANGL)=30.690 | | E(DIHE)=8.329 E(IMPR)=8.440 E(VDW )=49.855 E(ELEC)=132.869 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=4.706 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : 0.00159 -0.02392 -0.00251 ang. mom. [amu A/ps] : -21668.41851 16140.58793 25298.90469 kin. ener. [Kcal/mol] : 0.19994 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-15918.269 E(kin)=2169.559 temperature=126.406 | | Etotal =-18087.827 grad(E)=19.560 E(BOND)=1272.334 E(ANGL)=852.238 | | E(DIHE)=2890.648 E(IMPR)=196.872 E(VDW )=1428.106 E(ELEC)=-24790.328 | | E(HARM)=0.000 E(CDIH)=10.840 E(NCS )=0.000 E(NOE )=51.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16425.097 E(kin)=2168.967 temperature=126.372 | | Etotal =-18594.064 grad(E)=18.001 E(BOND)=1180.966 E(ANGL)=707.816 | | E(DIHE)=2872.080 E(IMPR)=170.870 E(VDW )=1413.808 E(ELEC)=-25005.059 | | E(HARM)=0.000 E(CDIH)=7.204 E(NCS )=0.000 E(NOE )=58.250 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16238.970 E(kin)=2207.147 temperature=128.596 | | Etotal =-18446.117 grad(E)=18.202 E(BOND)=1193.314 E(ANGL)=734.528 | | E(DIHE)=2884.091 E(IMPR)=169.859 E(VDW )=1423.358 E(ELEC)=-24918.563 | | E(HARM)=0.000 E(CDIH)=7.336 E(NCS )=0.000 E(NOE )=59.961 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.833 E(kin)=35.242 temperature=2.053 | | Etotal =132.733 grad(E)=0.415 E(BOND)=23.411 E(ANGL)=30.669 | | E(DIHE)=6.928 E(IMPR)=11.295 E(VDW )=12.081 E(ELEC)=82.039 | | E(HARM)=0.000 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=5.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16531.149 E(kin)=2164.948 temperature=126.138 | | Etotal =-18696.096 grad(E)=17.446 E(BOND)=1141.477 E(ANGL)=681.168 | | E(DIHE)=2885.777 E(IMPR)=167.903 E(VDW )=1478.112 E(ELEC)=-25118.327 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=61.349 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16484.789 E(kin)=2157.740 temperature=125.718 | | Etotal =-18642.529 grad(E)=17.716 E(BOND)=1165.202 E(ANGL)=694.680 | | E(DIHE)=2879.617 E(IMPR)=159.842 E(VDW )=1453.416 E(ELEC)=-25060.417 | | E(HARM)=0.000 E(CDIH)=7.480 E(NCS )=0.000 E(NOE )=57.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.561 E(kin)=14.607 temperature=0.851 | | Etotal =28.489 grad(E)=0.178 E(BOND)=15.393 E(ANGL)=13.304 | | E(DIHE)=4.367 E(IMPR)=6.236 E(VDW )=17.952 E(ELEC)=39.715 | | E(HARM)=0.000 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=4.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16361.879 E(kin)=2182.443 temperature=127.157 | | Etotal =-18544.323 grad(E)=17.959 E(BOND)=1179.258 E(ANGL)=714.604 | | E(DIHE)=2881.854 E(IMPR)=164.851 E(VDW )=1438.387 E(ELEC)=-24989.490 | | E(HARM)=0.000 E(CDIH)=7.408 E(NCS )=0.000 E(NOE )=58.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.078 E(kin)=36.578 temperature=2.131 | | Etotal =137.329 grad(E)=0.401 E(BOND)=24.291 E(ANGL)=30.915 | | E(DIHE)=6.208 E(IMPR)=10.407 E(VDW )=21.447 E(ELEC)=95.836 | | E(HARM)=0.000 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=4.749 | | 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 757027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16532.551 E(kin)=2144.134 temperature=124.925 | | Etotal =-18676.685 grad(E)=17.501 E(BOND)=1179.361 E(ANGL)=695.507 | | E(DIHE)=2878.875 E(IMPR)=158.367 E(VDW )=1453.638 E(ELEC)=-25105.682 | | E(HARM)=0.000 E(CDIH)=6.718 E(NCS )=0.000 E(NOE )=56.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16527.104 E(kin)=2145.101 temperature=124.981 | | Etotal =-18672.205 grad(E)=17.633 E(BOND)=1169.619 E(ANGL)=691.606 | | E(DIHE)=2880.096 E(IMPR)=157.980 E(VDW )=1464.419 E(ELEC)=-25100.248 | | E(HARM)=0.000 E(CDIH)=7.823 E(NCS )=0.000 E(NOE )=56.500 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.893 E(kin)=12.277 temperature=0.715 | | Etotal =13.291 grad(E)=0.139 E(BOND)=18.249 E(ANGL)=11.955 | | E(DIHE)=3.374 E(IMPR)=5.313 E(VDW )=7.496 E(ELEC)=18.133 | | E(HARM)=0.000 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=2.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16416.954 E(kin)=2169.996 temperature=126.432 | | Etotal =-18586.950 grad(E)=17.850 E(BOND)=1176.045 E(ANGL)=706.938 | | E(DIHE)=2881.268 E(IMPR)=162.560 E(VDW )=1447.064 E(ELEC)=-25026.410 | | E(HARM)=0.000 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=58.037 | | 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 150 steps ----------------------- | E(kin)+E(total)=157.138 E(kin)=35.385 temperature=2.062 | | Etotal =127.538 grad(E)=0.371 E(BOND)=22.914 E(ANGL)=28.326 | | E(DIHE)=5.493 E(IMPR)=9.597 E(VDW )=21.817 E(ELEC)=94.650 | | E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=4.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16532.388 E(kin)=2147.944 temperature=125.147 | | Etotal =-18680.331 grad(E)=17.743 E(BOND)=1193.989 E(ANGL)=703.521 | | E(DIHE)=2874.363 E(IMPR)=155.337 E(VDW )=1494.199 E(ELEC)=-25161.380 | | E(HARM)=0.000 E(CDIH)=6.675 E(NCS )=0.000 E(NOE )=52.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16523.997 E(kin)=2145.930 temperature=125.030 | | Etotal =-18669.928 grad(E)=17.645 E(BOND)=1172.121 E(ANGL)=698.140 | | E(DIHE)=2880.095 E(IMPR)=157.243 E(VDW )=1466.173 E(ELEC)=-25108.694 | | E(HARM)=0.000 E(CDIH)=7.977 E(NCS )=0.000 E(NOE )=57.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.274 E(kin)=9.496 temperature=0.553 | | Etotal =11.341 grad(E)=0.114 E(BOND)=22.647 E(ANGL)=9.227 | | E(DIHE)=3.174 E(IMPR)=5.153 E(VDW )=10.894 E(ELEC)=26.716 | | E(HARM)=0.000 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=2.817 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16443.715 E(kin)=2163.979 temperature=126.081 | | Etotal =-18607.695 grad(E)=17.799 E(BOND)=1175.064 E(ANGL)=704.738 | | E(DIHE)=2880.975 E(IMPR)=161.231 E(VDW )=1451.842 E(ELEC)=-25046.981 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=57.783 | | 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 200 steps ----------------------- | E(kin)+E(total)=143.797 E(kin)=32.714 temperature=1.906 | | Etotal =116.287 grad(E)=0.338 E(BOND)=22.910 E(ANGL)=25.250 | | E(DIHE)=5.040 E(IMPR)=9.001 E(VDW )=21.333 E(ELEC)=90.371 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=4.009 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : -0.00373 -0.01506 -0.00167 ang. mom. [amu A/ps] : -54649.56290 34078.94437 -38476.98297 kin. ener. [Kcal/mol] : 0.08380 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-16973.920 E(kin)=1683.512 temperature=98.087 | | Etotal =-18657.432 grad(E)=17.867 E(BOND)=1193.989 E(ANGL)=726.421 | | E(DIHE)=2874.363 E(IMPR)=155.337 E(VDW )=1494.199 E(ELEC)=-25161.380 | | E(HARM)=0.000 E(CDIH)=6.675 E(NCS )=0.000 E(NOE )=52.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17401.687 E(kin)=1747.618 temperature=101.823 | | Etotal =-19149.304 grad(E)=16.094 E(BOND)=1079.765 E(ANGL)=604.641 | | E(DIHE)=2873.593 E(IMPR)=133.481 E(VDW )=1470.832 E(ELEC)=-25371.270 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=55.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17229.049 E(kin)=1769.475 temperature=103.096 | | Etotal =-18998.524 grad(E)=16.553 E(BOND)=1101.391 E(ANGL)=627.020 | | E(DIHE)=2879.827 E(IMPR)=135.639 E(VDW )=1445.293 E(ELEC)=-25250.323 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=55.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.735 E(kin)=27.203 temperature=1.585 | | Etotal =118.272 grad(E)=0.376 E(BOND)=31.214 E(ANGL)=27.943 | | E(DIHE)=3.287 E(IMPR)=7.198 E(VDW )=19.183 E(ELEC)=73.515 | | E(HARM)=0.000 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=1.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17459.659 E(kin)=1712.886 temperature=99.799 | | Etotal =-19172.544 grad(E)=16.051 E(BOND)=1081.091 E(ANGL)=584.315 | | E(DIHE)=2877.850 E(IMPR)=149.608 E(VDW )=1534.139 E(ELEC)=-25465.365 | | E(HARM)=0.000 E(CDIH)=8.692 E(NCS )=0.000 E(NOE )=57.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17431.643 E(kin)=1722.397 temperature=100.353 | | Etotal =-19154.040 grad(E)=16.104 E(BOND)=1079.813 E(ANGL)=601.283 | | E(DIHE)=2878.352 E(IMPR)=136.243 E(VDW )=1513.219 E(ELEC)=-25426.350 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=57.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.459 E(kin)=10.447 temperature=0.609 | | Etotal =19.686 grad(E)=0.140 E(BOND)=24.142 E(ANGL)=10.804 | | E(DIHE)=2.276 E(IMPR)=4.987 E(VDW )=15.037 E(ELEC)=41.629 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=4.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17330.346 E(kin)=1745.936 temperature=101.725 | | Etotal =-19076.282 grad(E)=16.329 E(BOND)=1090.602 E(ANGL)=614.152 | | E(DIHE)=2879.090 E(IMPR)=135.941 E(VDW )=1479.256 E(ELEC)=-25338.336 | | E(HARM)=0.000 E(CDIH)=6.832 E(NCS )=0.000 E(NOE )=56.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.547 E(kin)=31.283 temperature=1.823 | | Etotal =115.040 grad(E)=0.362 E(BOND)=29.916 E(ANGL)=24.787 | | E(DIHE)=2.922 E(IMPR)=6.199 E(VDW )=38.086 E(ELEC)=106.373 | | E(HARM)=0.000 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=3.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17478.005 E(kin)=1712.317 temperature=99.766 | | Etotal =-19190.323 grad(E)=16.021 E(BOND)=1088.973 E(ANGL)=591.397 | | E(DIHE)=2859.450 E(IMPR)=142.261 E(VDW )=1560.716 E(ELEC)=-25500.434 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=61.684 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17480.378 E(kin)=1718.574 temperature=100.130 | | Etotal =-19198.951 grad(E)=15.995 E(BOND)=1071.351 E(ANGL)=593.577 | | E(DIHE)=2868.711 E(IMPR)=133.566 E(VDW )=1557.704 E(ELEC)=-25489.567 | | E(HARM)=0.000 E(CDIH)=7.275 E(NCS )=0.000 E(NOE )=58.433 | | 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)=9.766 E(kin)=11.012 temperature=0.642 | | Etotal =11.874 grad(E)=0.114 E(BOND)=24.896 E(ANGL)=10.774 | | E(DIHE)=6.640 E(IMPR)=5.681 E(VDW )=18.396 E(ELEC)=31.881 | | E(HARM)=0.000 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=2.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17380.356 E(kin)=1736.815 temperature=101.193 | | Etotal =-19117.172 grad(E)=16.218 E(BOND)=1084.185 E(ANGL)=607.294 | | E(DIHE)=2875.630 E(IMPR)=135.149 E(VDW )=1505.405 E(ELEC)=-25388.747 | | E(HARM)=0.000 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=56.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.224 E(kin)=29.313 temperature=1.708 | | Etotal =110.516 grad(E)=0.341 E(BOND)=29.759 E(ANGL)=23.289 | | E(DIHE)=6.658 E(IMPR)=6.135 E(VDW )=49.471 E(ELEC)=113.862 | | E(HARM)=0.000 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=3.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17462.501 E(kin)=1712.122 temperature=99.754 | | Etotal =-19174.623 grad(E)=16.195 E(BOND)=1083.415 E(ANGL)=603.160 | | E(DIHE)=2870.357 E(IMPR)=149.193 E(VDW )=1548.837 E(ELEC)=-25492.540 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=57.510 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17481.812 E(kin)=1714.837 temperature=99.913 | | Etotal =-19196.650 grad(E)=15.998 E(BOND)=1073.120 E(ANGL)=593.073 | | E(DIHE)=2868.089 E(IMPR)=136.892 E(VDW )=1533.151 E(ELEC)=-25467.536 | | E(HARM)=0.000 E(CDIH)=7.021 E(NCS )=0.000 E(NOE )=59.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.916 E(kin)=10.343 temperature=0.603 | | Etotal =15.691 grad(E)=0.134 E(BOND)=21.789 E(ANGL)=10.085 | | E(DIHE)=4.270 E(IMPR)=7.224 E(VDW )=15.733 E(ELEC)=27.244 | | E(HARM)=0.000 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=4.929 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17405.720 E(kin)=1731.321 temperature=100.873 | | Etotal =-19137.041 grad(E)=16.163 E(BOND)=1081.419 E(ANGL)=603.738 | | E(DIHE)=2873.745 E(IMPR)=135.585 E(VDW )=1512.342 E(ELEC)=-25408.444 | | E(HARM)=0.000 E(CDIH)=6.990 E(NCS )=0.000 E(NOE )=57.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.386 E(kin)=27.600 temperature=1.608 | | Etotal =102.011 grad(E)=0.318 E(BOND)=28.388 E(ANGL)=21.682 | | E(DIHE)=6.962 E(IMPR)=6.468 E(VDW )=45.186 E(ELEC)=105.228 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=3.787 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : 0.01077 -0.00183 0.00512 ang. mom. [amu A/ps] : 66319.70950 3733.06119 -40674.73394 kin. ener. [Kcal/mol] : 0.05009 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-17864.391 E(kin)=1310.232 temperature=76.339 | | Etotal =-19174.623 grad(E)=16.195 E(BOND)=1083.415 E(ANGL)=603.160 | | E(DIHE)=2870.357 E(IMPR)=149.193 E(VDW )=1548.837 E(ELEC)=-25492.540 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=57.510 | | 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 762477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18345.221 E(kin)=1304.407 temperature=75.999 | | Etotal =-19649.628 grad(E)=14.183 E(BOND)=979.433 E(ANGL)=501.878 | | E(DIHE)=2861.384 E(IMPR)=118.522 E(VDW )=1605.323 E(ELEC)=-25783.469 | | E(HARM)=0.000 E(CDIH)=7.701 E(NCS )=0.000 E(NOE )=59.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18166.595 E(kin)=1345.381 temperature=78.387 | | Etotal =-19511.977 grad(E)=14.545 E(BOND)=996.218 E(ANGL)=522.986 | | E(DIHE)=2873.482 E(IMPR)=120.205 E(VDW )=1537.595 E(ELEC)=-25625.847 | | E(HARM)=0.000 E(CDIH)=6.771 E(NCS )=0.000 E(NOE )=56.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.745 E(kin)=29.965 temperature=1.746 | | Etotal =124.739 grad(E)=0.433 E(BOND)=20.934 E(ANGL)=20.233 | | E(DIHE)=5.170 E(IMPR)=8.031 E(VDW )=26.026 E(ELEC)=102.482 | | E(HARM)=0.000 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=4.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18416.543 E(kin)=1295.100 temperature=75.457 | | Etotal =-19711.643 grad(E)=13.936 E(BOND)=987.803 E(ANGL)=484.014 | | E(DIHE)=2867.591 E(IMPR)=110.213 E(VDW )=1649.400 E(ELEC)=-25869.739 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=53.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18393.605 E(kin)=1295.575 temperature=75.485 | | Etotal =-19689.180 grad(E)=13.970 E(BOND)=977.854 E(ANGL)=496.006 | | E(DIHE)=2865.551 E(IMPR)=109.361 E(VDW )=1640.218 E(ELEC)=-25839.662 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=55.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.863 E(kin)=9.281 temperature=0.541 | | Etotal =18.308 grad(E)=0.110 E(BOND)=19.840 E(ANGL)=8.429 | | E(DIHE)=2.332 E(IMPR)=3.505 E(VDW )=10.188 E(ELEC)=28.896 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=2.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18280.100 E(kin)=1320.478 temperature=76.936 | | Etotal =-19600.578 grad(E)=14.257 E(BOND)=987.036 E(ANGL)=509.496 | | E(DIHE)=2869.516 E(IMPR)=114.783 E(VDW )=1588.907 E(ELEC)=-25732.754 | | E(HARM)=0.000 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=55.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.446 E(kin)=33.350 temperature=1.943 | | Etotal =125.689 grad(E)=0.428 E(BOND)=22.366 E(ANGL)=20.548 | | E(DIHE)=5.640 E(IMPR)=8.234 E(VDW )=54.986 E(ELEC)=130.759 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=3.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18401.510 E(kin)=1292.014 temperature=75.277 | | Etotal =-19693.524 grad(E)=13.957 E(BOND)=975.509 E(ANGL)=496.936 | | E(DIHE)=2865.783 E(IMPR)=111.215 E(VDW )=1583.257 E(ELEC)=-25787.219 | | E(HARM)=0.000 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=53.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18420.158 E(kin)=1285.445 temperature=74.895 | | Etotal =-19705.603 grad(E)=13.878 E(BOND)=974.220 E(ANGL)=496.801 | | E(DIHE)=2865.439 E(IMPR)=111.106 E(VDW )=1604.263 E(ELEC)=-25818.565 | | E(HARM)=0.000 E(CDIH)=6.294 E(NCS )=0.000 E(NOE )=54.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.441 E(kin)=8.143 temperature=0.474 | | Etotal =12.462 grad(E)=0.059 E(BOND)=18.985 E(ANGL)=4.224 | | E(DIHE)=2.157 E(IMPR)=3.202 E(VDW )=23.198 E(ELEC)=30.272 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=1.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18326.786 E(kin)=1308.800 temperature=76.255 | | Etotal =-19635.587 grad(E)=14.131 E(BOND)=982.764 E(ANGL)=505.264 | | E(DIHE)=2868.157 E(IMPR)=113.557 E(VDW )=1594.025 E(ELEC)=-25761.358 | | E(HARM)=0.000 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=55.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.150 E(kin)=32.192 temperature=1.876 | | Etotal =114.170 grad(E)=0.394 E(BOND)=22.139 E(ANGL)=17.979 | | E(DIHE)=5.143 E(IMPR)=7.185 E(VDW )=47.407 E(ELEC)=115.501 | | E(HARM)=0.000 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=2.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18377.328 E(kin)=1286.185 temperature=74.938 | | Etotal =-19663.513 grad(E)=14.005 E(BOND)=965.399 E(ANGL)=520.851 | | E(DIHE)=2864.401 E(IMPR)=115.003 E(VDW )=1634.907 E(ELEC)=-25820.930 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=51.830 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18395.104 E(kin)=1284.111 temperature=74.817 | | Etotal =-19679.216 grad(E)=13.941 E(BOND)=976.553 E(ANGL)=501.130 | | E(DIHE)=2863.776 E(IMPR)=111.538 E(VDW )=1600.064 E(ELEC)=-25792.483 | | E(HARM)=0.000 E(CDIH)=6.150 E(NCS )=0.000 E(NOE )=54.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.493 E(kin)=7.325 temperature=0.427 | | Etotal =12.710 grad(E)=0.082 E(BOND)=18.680 E(ANGL)=8.113 | | E(DIHE)=2.645 E(IMPR)=5.027 E(VDW )=18.705 E(ELEC)=26.393 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=1.916 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18343.866 E(kin)=1302.628 temperature=75.896 | | Etotal =-19646.494 grad(E)=14.083 E(BOND)=981.211 E(ANGL)=504.231 | | E(DIHE)=2867.062 E(IMPR)=113.052 E(VDW )=1595.535 E(ELEC)=-25769.139 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=55.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.541 E(kin)=30.082 temperature=1.753 | | Etotal =100.863 grad(E)=0.353 E(BOND)=21.496 E(ANGL)=16.189 | | E(DIHE)=5.019 E(IMPR)=6.767 E(VDW )=42.189 E(ELEC)=101.790 | | E(HARM)=0.000 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=2.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : -0.00601 -0.00374 0.01524 ang. mom. [amu A/ps] : 18440.48038 61169.99306 -8578.66830 kin. ener. [Kcal/mol] : 0.09717 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-18807.645 E(kin)=855.867 temperature=49.866 | | Etotal =-19663.513 grad(E)=14.005 E(BOND)=965.399 E(ANGL)=520.851 | | E(DIHE)=2864.401 E(IMPR)=115.003 E(VDW )=1634.907 E(ELEC)=-25820.930 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=51.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19262.639 E(kin)=878.464 temperature=51.182 | | Etotal =-20141.103 grad(E)=11.221 E(BOND)=866.154 E(ANGL)=404.926 | | E(DIHE)=2863.791 E(IMPR)=89.194 E(VDW )=1604.900 E(ELEC)=-26026.890 | | E(HARM)=0.000 E(CDIH)=7.068 E(NCS )=0.000 E(NOE )=49.753 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19102.079 E(kin)=913.509 temperature=53.224 | | Etotal =-20015.588 grad(E)=11.851 E(BOND)=888.826 E(ANGL)=426.095 | | E(DIHE)=2862.444 E(IMPR)=94.300 E(VDW )=1594.177 E(ELEC)=-25939.877 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=52.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.797 E(kin)=35.622 temperature=2.075 | | Etotal =113.794 grad(E)=0.573 E(BOND)=21.720 E(ANGL)=23.979 | | E(DIHE)=2.883 E(IMPR)=4.807 E(VDW )=14.484 E(ELEC)=64.439 | | E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=1.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19346.472 E(kin)=865.238 temperature=50.412 | | Etotal =-20211.709 grad(E)=10.879 E(BOND)=877.660 E(ANGL)=379.397 | | E(DIHE)=2860.133 E(IMPR)=87.892 E(VDW )=1721.071 E(ELEC)=-26199.180 | | E(HARM)=0.000 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=55.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19309.749 E(kin)=868.005 temperature=50.573 | | Etotal =-20177.754 grad(E)=11.214 E(BOND)=871.035 E(ANGL)=401.715 | | E(DIHE)=2862.042 E(IMPR)=90.312 E(VDW )=1679.686 E(ELEC)=-26139.390 | | E(HARM)=0.000 E(CDIH)=5.818 E(NCS )=0.000 E(NOE )=51.027 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.861 E(kin)=12.526 temperature=0.730 | | Etotal =26.183 grad(E)=0.300 E(BOND)=9.191 E(ANGL)=11.102 | | E(DIHE)=3.217 E(IMPR)=2.667 E(VDW )=39.286 E(ELEC)=61.442 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=1.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19205.914 E(kin)=890.757 temperature=51.899 | | Etotal =-20096.671 grad(E)=11.533 E(BOND)=879.931 E(ANGL)=413.905 | | E(DIHE)=2862.243 E(IMPR)=92.306 E(VDW )=1636.931 E(ELEC)=-26039.633 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=51.898 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.438 E(kin)=35.079 temperature=2.044 | | Etotal =115.723 grad(E)=0.557 E(BOND)=18.901 E(ANGL)=22.310 | | E(DIHE)=3.061 E(IMPR)=4.369 E(VDW )=52.005 E(ELEC)=117.962 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=1.910 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 766438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19334.103 E(kin)=870.144 temperature=50.698 | | Etotal =-20204.247 grad(E)=10.942 E(BOND)=855.947 E(ANGL)=389.886 | | E(DIHE)=2858.042 E(IMPR)=89.925 E(VDW )=1680.049 E(ELEC)=-26139.135 | | E(HARM)=0.000 E(CDIH)=7.052 E(NCS )=0.000 E(NOE )=53.988 | | 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)=-19338.330 E(kin)=856.820 temperature=49.921 | | Etotal =-20195.150 grad(E)=11.135 E(BOND)=869.561 E(ANGL)=397.174 | | E(DIHE)=2860.520 E(IMPR)=87.198 E(VDW )=1702.945 E(ELEC)=-26173.188 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=54.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.317 E(kin)=10.302 temperature=0.600 | | Etotal =10.839 grad(E)=0.205 E(BOND)=7.924 E(ANGL)=8.658 | | E(DIHE)=2.015 E(IMPR)=2.681 E(VDW )=10.803 E(ELEC)=14.036 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=1.943 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19250.053 E(kin)=879.445 temperature=51.240 | | Etotal =-20129.498 grad(E)=11.400 E(BOND)=876.474 E(ANGL)=408.328 | | E(DIHE)=2861.668 E(IMPR)=90.604 E(VDW )=1658.936 E(ELEC)=-26084.152 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=52.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.457 E(kin)=33.342 temperature=1.943 | | Etotal =105.461 grad(E)=0.506 E(BOND)=16.822 E(ANGL)=20.470 | | E(DIHE)=2.874 E(IMPR)=4.574 E(VDW )=53.013 E(ELEC)=115.352 | | E(HARM)=0.000 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=2.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19304.135 E(kin)=832.169 temperature=48.485 | | Etotal =-20136.304 grad(E)=11.614 E(BOND)=873.188 E(ANGL)=424.270 | | E(DIHE)=2872.761 E(IMPR)=92.545 E(VDW )=1660.457 E(ELEC)=-26123.504 | | E(HARM)=0.000 E(CDIH)=7.350 E(NCS )=0.000 E(NOE )=56.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19323.901 E(kin)=854.250 temperature=49.772 | | Etotal =-20178.152 grad(E)=11.185 E(BOND)=866.698 E(ANGL)=407.167 | | E(DIHE)=2871.671 E(IMPR)=89.719 E(VDW )=1656.379 E(ELEC)=-26130.142 | | E(HARM)=0.000 E(CDIH)=6.748 E(NCS )=0.000 E(NOE )=53.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.196 E(kin)=9.498 temperature=0.553 | | Etotal =12.986 grad(E)=0.193 E(BOND)=7.065 E(ANGL)=6.883 | | E(DIHE)=5.231 E(IMPR)=2.776 E(VDW )=8.172 E(ELEC)=8.918 | | E(HARM)=0.000 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=1.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19268.515 E(kin)=873.146 temperature=50.873 | | Etotal =-20141.661 grad(E)=11.346 E(BOND)=874.030 E(ANGL)=408.038 | | E(DIHE)=2864.169 E(IMPR)=90.382 E(VDW )=1658.297 E(ELEC)=-26095.649 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=52.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.960 E(kin)=31.230 temperature=1.820 | | Etotal =93.955 grad(E)=0.458 E(BOND)=15.577 E(ANGL)=18.065 | | E(DIHE)=5.639 E(IMPR)=4.215 E(VDW )=46.105 E(ELEC)=101.961 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=2.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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 5758 SELRPN: 979 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 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 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 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 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 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 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 velocity [A/ps] : -0.00778 -0.00305 -0.00871 ang. mom. [amu A/ps] : 30698.58442 -66701.30091 6573.95173 kin. ener. [Kcal/mol] : 0.05012 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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)=-19707.506 E(kin)=428.798 temperature=24.983 | | Etotal =-20136.304 grad(E)=11.614 E(BOND)=873.188 E(ANGL)=424.270 | | E(DIHE)=2872.761 E(IMPR)=92.545 E(VDW )=1660.457 E(ELEC)=-26123.504 | | E(HARM)=0.000 E(CDIH)=7.350 E(NCS )=0.000 E(NOE )=56.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20184.717 E(kin)=450.371 temperature=26.240 | | Etotal =-20635.088 grad(E)=7.974 E(BOND)=762.568 E(ANGL)=312.140 | | E(DIHE)=2857.806 E(IMPR)=74.590 E(VDW )=1695.763 E(ELEC)=-26397.783 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=53.822 | | 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)=-20015.929 E(kin)=487.294 temperature=28.391 | | Etotal =-20503.222 grad(E)=8.719 E(BOND)=778.267 E(ANGL)=337.262 | | E(DIHE)=2867.227 E(IMPR)=74.816 E(VDW )=1638.202 E(ELEC)=-26258.779 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=53.538 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.903 E(kin)=34.804 temperature=2.028 | | Etotal =117.014 grad(E)=0.751 E(BOND)=18.511 E(ANGL)=22.039 | | E(DIHE)=4.611 E(IMPR)=5.426 E(VDW )=27.206 E(ELEC)=90.924 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=2.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20241.124 E(kin)=434.441 temperature=25.312 | | Etotal =-20675.565 grad(E)=7.574 E(BOND)=763.881 E(ANGL)=298.650 | | E(DIHE)=2855.569 E(IMPR)=69.932 E(VDW )=1784.463 E(ELEC)=-26503.992 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=50.766 | | 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)=-20219.997 E(kin)=435.450 temperature=25.371 | | Etotal =-20655.447 grad(E)=7.856 E(BOND)=763.966 E(ANGL)=307.258 | | E(DIHE)=2857.414 E(IMPR)=68.521 E(VDW )=1749.136 E(ELEC)=-26459.303 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=52.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.727 E(kin)=9.366 temperature=0.546 | | Etotal =15.272 grad(E)=0.278 E(BOND)=10.914 E(ANGL)=7.300 | | E(DIHE)=1.539 E(IMPR)=1.966 E(VDW )=23.840 E(ELEC)=34.748 | | E(HARM)=0.000 E(CDIH)=0.404 E(NCS )=0.000 E(NOE )=1.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20117.963 E(kin)=461.372 temperature=26.881 | | Etotal =-20579.335 grad(E)=8.287 E(BOND)=771.116 E(ANGL)=322.260 | | E(DIHE)=2862.320 E(IMPR)=71.668 E(VDW )=1693.669 E(ELEC)=-26359.041 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=52.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.975 E(kin)=36.352 temperature=2.118 | | Etotal =112.942 grad(E)=0.712 E(BOND)=16.793 E(ANGL)=22.239 | | E(DIHE)=5.991 E(IMPR)=5.154 E(VDW )=61.081 E(ELEC)=121.613 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=1.981 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20239.732 E(kin)=432.205 temperature=25.182 | | Etotal =-20671.936 grad(E)=7.666 E(BOND)=749.697 E(ANGL)=308.805 | | E(DIHE)=2855.625 E(IMPR)=72.016 E(VDW )=1761.462 E(ELEC)=-26474.715 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=49.898 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20247.072 E(kin)=428.966 temperature=24.993 | | Etotal =-20676.038 grad(E)=7.735 E(BOND)=762.422 E(ANGL)=307.944 | | E(DIHE)=2855.050 E(IMPR)=70.077 E(VDW )=1767.705 E(ELEC)=-26495.616 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=51.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.399 E(kin)=7.141 temperature=0.416 | | Etotal =7.759 grad(E)=0.169 E(BOND)=11.067 E(ANGL)=6.070 | | E(DIHE)=1.536 E(IMPR)=1.942 E(VDW )=7.912 E(ELEC)=11.558 | | E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=1.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20160.999 E(kin)=450.570 temperature=26.252 | | Etotal =-20611.569 grad(E)=8.103 E(BOND)=768.218 E(ANGL)=317.488 | | E(DIHE)=2859.897 E(IMPR)=71.138 E(VDW )=1718.348 E(ELEC)=-26404.566 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=52.220 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.117 E(kin)=33.636 temperature=1.960 | | Etotal =102.966 grad(E)=0.644 E(BOND)=15.673 E(ANGL)=19.686 | | E(DIHE)=6.038 E(IMPR)=4.419 E(VDW )=61.042 E(ELEC)=118.531 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=2.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20199.025 E(kin)=416.855 temperature=24.287 | | Etotal =-20615.880 grad(E)=8.277 E(BOND)=762.652 E(ANGL)=320.631 | | E(DIHE)=2858.040 E(IMPR)=71.296 E(VDW )=1728.221 E(ELEC)=-26411.072 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=49.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20221.577 E(kin)=424.072 temperature=24.708 | | Etotal =-20645.650 grad(E)=7.850 E(BOND)=761.469 E(ANGL)=311.188 | | E(DIHE)=2858.091 E(IMPR)=69.325 E(VDW )=1736.768 E(ELEC)=-26439.301 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=51.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.660 E(kin)=5.245 temperature=0.306 | | Etotal =13.544 grad(E)=0.156 E(BOND)=8.801 E(ANGL)=5.094 | | E(DIHE)=1.541 E(IMPR)=1.649 E(VDW )=9.003 E(ELEC)=17.448 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=0.905 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20176.144 E(kin)=443.945 temperature=25.866 | | Etotal =-20620.089 grad(E)=8.040 E(BOND)=766.531 E(ANGL)=315.913 | | E(DIHE)=2859.445 E(IMPR)=70.685 E(VDW )=1722.953 E(ELEC)=-26413.250 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=52.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.373 E(kin)=31.417 temperature=1.830 | | Etotal =90.638 grad(E)=0.574 E(BOND)=14.565 E(ANGL)=17.452 | | E(DIHE)=5.343 E(IMPR)=3.993 E(VDW )=53.652 E(ELEC)=104.113 | | E(HARM)=0.000 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=1.825 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15531 -2.97735 16.46478 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= 17274 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20615.880 grad(E)=8.277 E(BOND)=762.652 E(ANGL)=320.631 | | E(DIHE)=2858.040 E(IMPR)=71.296 E(VDW )=1728.221 E(ELEC)=-26411.072 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=49.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20624.034 grad(E)=8.031 E(BOND)=759.046 E(ANGL)=317.099 | | E(DIHE)=2858.050 E(IMPR)=70.670 E(VDW )=1728.189 E(ELEC)=-26411.408 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=49.871 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20686.300 grad(E)=5.957 E(BOND)=730.916 E(ANGL)=290.652 | | E(DIHE)=2858.172 E(IMPR)=66.338 E(VDW )=1727.987 E(ELEC)=-26414.432 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=49.785 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20754.606 grad(E)=4.441 E(BOND)=694.148 E(ANGL)=266.923 | | E(DIHE)=2858.824 E(IMPR)=66.074 E(VDW )=1728.137 E(ELEC)=-26422.330 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=49.592 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20775.458 grad(E)=6.750 E(BOND)=673.660 E(ANGL)=259.797 | | E(DIHE)=2858.409 E(IMPR)=78.575 E(VDW )=1726.629 E(ELEC)=-26426.023 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=49.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20781.629 grad(E)=4.339 E(BOND)=678.180 E(ANGL)=261.454 | | E(DIHE)=2858.521 E(IMPR)=64.457 E(VDW )=1727.072 E(ELEC)=-26424.829 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=49.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-20815.397 grad(E)=2.255 E(BOND)=665.699 E(ANGL)=252.600 | | E(DIHE)=2857.856 E(IMPR)=57.547 E(VDW )=1724.949 E(ELEC)=-26427.573 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=49.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-20818.966 grad(E)=2.621 E(BOND)=665.396 E(ANGL)=250.918 | | E(DIHE)=2857.597 E(IMPR)=58.231 E(VDW )=1724.116 E(ELEC)=-26428.806 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=49.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-20832.057 grad(E)=2.903 E(BOND)=663.106 E(ANGL)=247.385 | | E(DIHE)=2857.527 E(IMPR)=57.466 E(VDW )=1721.819 E(ELEC)=-26432.790 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=49.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-20832.077 grad(E)=2.792 E(BOND)=663.107 E(ANGL)=247.464 | | E(DIHE)=2857.526 E(IMPR)=57.128 E(VDW )=1721.902 E(ELEC)=-26432.639 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=49.294 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-20845.405 grad(E)=2.884 E(BOND)=662.095 E(ANGL)=244.256 | | E(DIHE)=2857.692 E(IMPR)=56.836 E(VDW )=1719.042 E(ELEC)=-26438.719 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=49.249 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-20845.409 grad(E)=2.932 E(BOND)=662.124 E(ANGL)=244.229 | | E(DIHE)=2857.696 E(IMPR)=56.976 E(VDW )=1718.996 E(ELEC)=-26438.822 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=49.249 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-20862.768 grad(E)=1.773 E(BOND)=662.958 E(ANGL)=241.176 | | E(DIHE)=2857.683 E(IMPR)=52.896 E(VDW )=1715.767 E(ELEC)=-26446.702 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=49.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20864.516 grad(E)=2.201 E(BOND)=664.908 E(ANGL)=240.883 | | E(DIHE)=2857.716 E(IMPR)=54.079 E(VDW )=1714.500 E(ELEC)=-26450.106 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=49.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-20879.139 grad(E)=1.730 E(BOND)=664.858 E(ANGL)=237.660 | | E(DIHE)=2857.212 E(IMPR)=53.465 E(VDW )=1711.742 E(ELEC)=-26457.587 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=49.323 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-20881.290 grad(E)=2.399 E(BOND)=667.218 E(ANGL)=237.143 | | E(DIHE)=2856.964 E(IMPR)=55.147 E(VDW )=1710.379 E(ELEC)=-26461.738 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=49.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-20894.541 grad(E)=3.828 E(BOND)=668.077 E(ANGL)=234.121 | | E(DIHE)=2856.424 E(IMPR)=60.096 E(VDW )=1706.773 E(ELEC)=-26473.489 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=49.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-20895.152 grad(E)=3.137 E(BOND)=667.403 E(ANGL)=234.250 | | E(DIHE)=2856.508 E(IMPR)=57.377 E(VDW )=1707.313 E(ELEC)=-26471.460 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=49.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-20909.584 grad(E)=2.292 E(BOND)=667.259 E(ANGL)=233.519 | | E(DIHE)=2856.322 E(IMPR)=55.902 E(VDW )=1705.039 E(ELEC)=-26481.085 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=49.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20909.608 grad(E)=2.386 E(BOND)=667.374 E(ANGL)=233.590 | | E(DIHE)=2856.316 E(IMPR)=56.176 E(VDW )=1704.962 E(ELEC)=-26481.492 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=49.513 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-20921.456 grad(E)=1.720 E(BOND)=665.338 E(ANGL)=232.577 | | E(DIHE)=2856.239 E(IMPR)=54.136 E(VDW )=1703.962 E(ELEC)=-26487.232 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=49.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-20923.946 grad(E)=2.405 E(BOND)=665.718 E(ANGL)=232.649 | | E(DIHE)=2856.211 E(IMPR)=55.717 E(VDW )=1703.476 E(ELEC)=-26491.314 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=49.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-20925.523 grad(E)=4.309 E(BOND)=668.248 E(ANGL)=232.764 | | E(DIHE)=2856.056 E(IMPR)=61.533 E(VDW )=1702.822 E(ELEC)=-26500.825 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=49.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-20931.530 grad(E)=1.979 E(BOND)=665.759 E(ANGL)=232.004 | | E(DIHE)=2856.113 E(IMPR)=54.255 E(VDW )=1702.980 E(ELEC)=-26496.355 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=49.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-20938.172 grad(E)=1.268 E(BOND)=665.150 E(ANGL)=231.054 | | E(DIHE)=2855.952 E(IMPR)=52.627 E(VDW )=1702.586 E(ELEC)=-26499.272 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=49.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-20938.800 grad(E)=1.596 E(BOND)=665.427 E(ANGL)=230.985 | | E(DIHE)=2855.895 E(IMPR)=53.158 E(VDW )=1702.473 E(ELEC)=-26500.485 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=49.674 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-20946.029 grad(E)=1.215 E(BOND)=663.426 E(ANGL)=229.543 | | E(DIHE)=2855.610 E(IMPR)=52.319 E(VDW )=1702.084 E(ELEC)=-26502.661 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=49.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-20948.835 grad(E)=1.856 E(BOND)=662.905 E(ANGL)=228.986 | | E(DIHE)=2855.323 E(IMPR)=53.585 E(VDW )=1701.849 E(ELEC)=-26505.090 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=49.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-20956.388 grad(E)=2.638 E(BOND)=661.511 E(ANGL)=228.698 | | E(DIHE)=2855.004 E(IMPR)=55.978 E(VDW )=1701.122 E(ELEC)=-26512.346 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=49.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-20956.881 grad(E)=2.082 E(BOND)=661.386 E(ANGL)=228.475 | | E(DIHE)=2855.059 E(IMPR)=54.281 E(VDW )=1701.201 E(ELEC)=-26510.910 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=49.569 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-20963.416 grad(E)=1.940 E(BOND)=661.997 E(ANGL)=229.111 | | E(DIHE)=2854.674 E(IMPR)=54.040 E(VDW )=1700.859 E(ELEC)=-26517.886 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=49.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20963.655 grad(E)=1.600 E(BOND)=661.592 E(ANGL)=228.840 | | E(DIHE)=2854.730 E(IMPR)=53.341 E(VDW )=1700.877 E(ELEC)=-26516.787 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=49.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-20968.000 grad(E)=1.484 E(BOND)=661.282 E(ANGL)=228.711 | | E(DIHE)=2854.348 E(IMPR)=52.806 E(VDW )=1700.797 E(ELEC)=-26519.750 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=49.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-20968.034 grad(E)=1.620 E(BOND)=661.331 E(ANGL)=228.741 | | E(DIHE)=2854.313 E(IMPR)=53.008 E(VDW )=1700.796 E(ELEC)=-26520.036 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=49.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-20972.807 grad(E)=1.336 E(BOND)=661.189 E(ANGL)=228.476 | | E(DIHE)=2854.038 E(IMPR)=52.141 E(VDW )=1700.862 E(ELEC)=-26523.335 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=49.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-20972.846 grad(E)=1.459 E(BOND)=661.267 E(ANGL)=228.512 | | E(DIHE)=2854.012 E(IMPR)=52.318 E(VDW )=1700.878 E(ELEC)=-26523.660 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=49.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-20978.388 grad(E)=1.229 E(BOND)=660.979 E(ANGL)=227.800 | | E(DIHE)=2853.841 E(IMPR)=51.630 E(VDW )=1701.005 E(ELEC)=-26527.468 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=49.618 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-20979.573 grad(E)=1.837 E(BOND)=661.525 E(ANGL)=227.799 | | E(DIHE)=2853.732 E(IMPR)=52.543 E(VDW )=1701.191 E(ELEC)=-26530.208 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=49.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-20984.019 grad(E)=2.191 E(BOND)=663.432 E(ANGL)=227.902 | | E(DIHE)=2853.446 E(IMPR)=53.488 E(VDW )=1701.675 E(ELEC)=-26537.942 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=49.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-20984.596 grad(E)=1.570 E(BOND)=662.679 E(ANGL)=227.663 | | E(DIHE)=2853.511 E(IMPR)=52.098 E(VDW )=1701.508 E(ELEC)=-26535.992 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=49.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-20989.702 grad(E)=1.076 E(BOND)=663.088 E(ANGL)=227.357 | | E(DIHE)=2853.551 E(IMPR)=51.424 E(VDW )=1701.903 E(ELEC)=-26541.064 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=49.831 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-20990.613 grad(E)=1.450 E(BOND)=663.972 E(ANGL)=227.557 | | E(DIHE)=2853.597 E(IMPR)=52.182 E(VDW )=1702.233 E(ELEC)=-26544.279 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=49.910 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-20996.029 grad(E)=1.301 E(BOND)=664.048 E(ANGL)=227.132 | | E(DIHE)=2853.363 E(IMPR)=51.876 E(VDW )=1703.343 E(ELEC)=-26550.026 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=50.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-20996.046 grad(E)=1.376 E(BOND)=664.132 E(ANGL)=227.156 | | E(DIHE)=2853.351 E(IMPR)=52.017 E(VDW )=1703.419 E(ELEC)=-26550.367 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=50.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-20999.269 grad(E)=2.163 E(BOND)=663.733 E(ANGL)=226.321 | | E(DIHE)=2853.150 E(IMPR)=53.160 E(VDW )=1704.631 E(ELEC)=-26554.569 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=50.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-20999.693 grad(E)=1.575 E(BOND)=663.576 E(ANGL)=226.389 | | E(DIHE)=2853.197 E(IMPR)=52.074 E(VDW )=1704.294 E(ELEC)=-26553.508 | | E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=50.154 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21003.792 grad(E)=1.036 E(BOND)=663.723 E(ANGL)=226.013 | | E(DIHE)=2853.121 E(IMPR)=50.872 E(VDW )=1705.314 E(ELEC)=-26557.160 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=50.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21003.855 grad(E)=1.162 E(BOND)=663.875 E(ANGL)=226.037 | | E(DIHE)=2853.112 E(IMPR)=50.985 E(VDW )=1705.472 E(ELEC)=-26557.672 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=50.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21006.918 grad(E)=1.035 E(BOND)=663.709 E(ANGL)=225.890 | | E(DIHE)=2853.024 E(IMPR)=50.596 E(VDW )=1706.244 E(ELEC)=-26560.744 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=50.130 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21007.356 grad(E)=1.470 E(BOND)=663.940 E(ANGL)=226.019 | | E(DIHE)=2852.981 E(IMPR)=51.036 E(VDW )=1706.697 E(ELEC)=-26562.421 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=50.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21010.109 grad(E)=1.488 E(BOND)=664.157 E(ANGL)=226.617 | | E(DIHE)=2852.691 E(IMPR)=50.941 E(VDW )=1708.134 E(ELEC)=-26567.054 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=50.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21010.240 grad(E)=1.199 E(BOND)=664.011 E(ANGL)=226.433 | | E(DIHE)=2852.740 E(IMPR)=50.549 E(VDW )=1707.868 E(ELEC)=-26566.240 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=50.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21013.393 grad(E)=0.862 E(BOND)=663.022 E(ANGL)=226.203 | | E(DIHE)=2852.462 E(IMPR)=50.306 E(VDW )=1708.859 E(ELEC)=-26568.547 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=49.971 | | 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= 54 ------ stepsize= 0.0003 ----------------------- | Etotal =-21015.561 grad(E)=1.098 E(BOND)=662.546 E(ANGL)=226.666 | | E(DIHE)=2851.997 E(IMPR)=50.872 E(VDW )=1710.749 E(ELEC)=-26572.591 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=49.871 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-21018.897 grad(E)=1.384 E(BOND)=661.981 E(ANGL)=225.026 | | E(DIHE)=2851.868 E(IMPR)=51.766 E(VDW )=1713.198 E(ELEC)=-26576.843 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=49.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21019.121 grad(E)=1.084 E(BOND)=661.824 E(ANGL)=225.176 | | E(DIHE)=2851.882 E(IMPR)=51.196 E(VDW )=1712.680 E(ELEC)=-26575.994 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=49.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21020.000 grad(E)=2.156 E(BOND)=662.764 E(ANGL)=224.026 | | E(DIHE)=2852.004 E(IMPR)=53.052 E(VDW )=1714.706 E(ELEC)=-26580.732 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=49.823 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21021.110 grad(E)=1.143 E(BOND)=662.086 E(ANGL)=224.350 | | E(DIHE)=2851.942 E(IMPR)=51.264 E(VDW )=1713.814 E(ELEC)=-26578.709 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=49.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21023.184 grad(E)=0.933 E(BOND)=662.815 E(ANGL)=223.906 | | E(DIHE)=2851.954 E(IMPR)=51.105 E(VDW )=1714.936 E(ELEC)=-26582.099 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=49.822 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21023.188 grad(E)=0.974 E(BOND)=662.866 E(ANGL)=223.898 | | E(DIHE)=2851.955 E(IMPR)=51.154 E(VDW )=1714.988 E(ELEC)=-26582.250 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=49.822 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21025.322 grad(E)=0.753 E(BOND)=663.349 E(ANGL)=223.903 | | E(DIHE)=2851.921 E(IMPR)=50.775 E(VDW )=1715.769 E(ELEC)=-26585.271 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=49.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21025.768 grad(E)=1.086 E(BOND)=663.980 E(ANGL)=224.103 | | E(DIHE)=2851.909 E(IMPR)=51.040 E(VDW )=1716.352 E(ELEC)=-26587.417 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=49.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-21028.017 grad(E)=1.236 E(BOND)=664.922 E(ANGL)=224.325 | | E(DIHE)=2852.053 E(IMPR)=51.237 E(VDW )=1717.827 E(ELEC)=-26592.709 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=49.910 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21028.055 grad(E)=1.089 E(BOND)=664.764 E(ANGL)=224.260 | | E(DIHE)=2852.035 E(IMPR)=51.024 E(VDW )=1717.652 E(ELEC)=-26592.110 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=49.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21030.692 grad(E)=0.850 E(BOND)=664.847 E(ANGL)=223.922 | | E(DIHE)=2851.949 E(IMPR)=51.067 E(VDW )=1719.116 E(ELEC)=-26595.961 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=49.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21030.756 grad(E)=0.985 E(BOND)=664.983 E(ANGL)=223.944 | | E(DIHE)=2851.938 E(IMPR)=51.262 E(VDW )=1719.394 E(ELEC)=-26596.658 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=49.976 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21032.398 grad(E)=1.299 E(BOND)=664.902 E(ANGL)=223.773 | | E(DIHE)=2851.852 E(IMPR)=51.785 E(VDW )=1721.192 E(ELEC)=-26600.293 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=49.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21032.516 grad(E)=1.012 E(BOND)=664.838 E(ANGL)=223.758 | | E(DIHE)=2851.868 E(IMPR)=51.368 E(VDW )=1720.813 E(ELEC)=-26599.548 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=49.966 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21034.678 grad(E)=0.729 E(BOND)=664.764 E(ANGL)=223.718 | | E(DIHE)=2851.810 E(IMPR)=51.007 E(VDW )=1722.349 E(ELEC)=-26602.691 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=49.910 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21034.796 grad(E)=0.896 E(BOND)=664.896 E(ANGL)=223.800 | | E(DIHE)=2851.799 E(IMPR)=51.144 E(VDW )=1722.819 E(ELEC)=-26603.618 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=49.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21036.849 grad(E)=0.929 E(BOND)=665.164 E(ANGL)=223.864 | | E(DIHE)=2851.719 E(IMPR)=51.046 E(VDW )=1724.499 E(ELEC)=-26607.454 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=49.856 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21036.894 grad(E)=1.078 E(BOND)=665.280 E(ANGL)=223.922 | | E(DIHE)=2851.708 E(IMPR)=51.205 E(VDW )=1724.798 E(ELEC)=-26608.115 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=49.850 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21038.423 grad(E)=1.258 E(BOND)=665.676 E(ANGL)=224.019 | | E(DIHE)=2851.613 E(IMPR)=51.357 E(VDW )=1726.997 E(ELEC)=-26612.387 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=49.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21038.544 grad(E)=0.963 E(BOND)=665.514 E(ANGL)=223.944 | | E(DIHE)=2851.631 E(IMPR)=51.027 E(VDW )=1726.517 E(ELEC)=-26611.477 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=49.837 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21040.359 grad(E)=0.659 E(BOND)=665.034 E(ANGL)=223.543 | | E(DIHE)=2851.575 E(IMPR)=50.644 E(VDW )=1728.037 E(ELEC)=-26613.511 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=49.826 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21040.670 grad(E)=0.884 E(BOND)=664.942 E(ANGL)=223.421 | | E(DIHE)=2851.549 E(IMPR)=50.847 E(VDW )=1729.001 E(ELEC)=-26614.765 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=49.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21042.490 grad(E)=1.018 E(BOND)=664.054 E(ANGL)=222.783 | | E(DIHE)=2851.417 E(IMPR)=50.748 E(VDW )=1731.262 E(ELEC)=-26617.042 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=49.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21042.490 grad(E)=1.034 E(BOND)=664.046 E(ANGL)=222.778 | | E(DIHE)=2851.415 E(IMPR)=50.762 E(VDW )=1731.298 E(ELEC)=-26617.077 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=49.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21044.043 grad(E)=0.943 E(BOND)=664.031 E(ANGL)=222.572 | | E(DIHE)=2851.192 E(IMPR)=50.540 E(VDW )=1733.697 E(ELEC)=-26620.243 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=49.654 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21044.077 grad(E)=0.811 E(BOND)=663.986 E(ANGL)=222.570 | | E(DIHE)=2851.218 E(IMPR)=50.420 E(VDW )=1733.384 E(ELEC)=-26619.838 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=49.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21045.552 grad(E)=0.546 E(BOND)=664.326 E(ANGL)=222.609 | | E(DIHE)=2851.064 E(IMPR)=50.126 E(VDW )=1734.563 E(ELEC)=-26622.319 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=49.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-21046.089 grad(E)=0.722 E(BOND)=665.059 E(ANGL)=222.888 | | E(DIHE)=2850.905 E(IMPR)=50.178 E(VDW )=1735.854 E(ELEC)=-26624.965 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=49.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0004 ----------------------- | Etotal =-21047.570 grad(E)=1.047 E(BOND)=665.515 E(ANGL)=222.642 | | E(DIHE)=2850.757 E(IMPR)=50.474 E(VDW )=1737.907 E(ELEC)=-26628.898 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=49.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21047.578 grad(E)=0.974 E(BOND)=665.457 E(ANGL)=222.642 | | E(DIHE)=2850.766 E(IMPR)=50.393 E(VDW )=1737.764 E(ELEC)=-26628.631 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=49.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21048.728 grad(E)=0.993 E(BOND)=665.928 E(ANGL)=222.396 | | E(DIHE)=2850.685 E(IMPR)=50.470 E(VDW )=1739.727 E(ELEC)=-26632.068 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=49.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21048.791 grad(E)=0.788 E(BOND)=665.792 E(ANGL)=222.406 | | E(DIHE)=2850.699 E(IMPR)=50.272 E(VDW )=1739.358 E(ELEC)=-26631.431 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=49.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0001 ----------------------- | Etotal =-21050.028 grad(E)=0.563 E(BOND)=665.741 E(ANGL)=222.026 | | E(DIHE)=2850.672 E(IMPR)=50.119 E(VDW )=1740.363 E(ELEC)=-26633.109 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=49.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-21050.596 grad(E)=0.793 E(BOND)=665.946 E(ANGL)=221.733 | | E(DIHE)=2850.654 E(IMPR)=50.408 E(VDW )=1741.678 E(ELEC)=-26635.248 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=49.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21052.232 grad(E)=0.902 E(BOND)=666.695 E(ANGL)=221.683 | | E(DIHE)=2850.342 E(IMPR)=50.766 E(VDW )=1743.845 E(ELEC)=-26639.927 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=49.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21052.246 grad(E)=0.821 E(BOND)=666.593 E(ANGL)=221.660 | | E(DIHE)=2850.367 E(IMPR)=50.654 E(VDW )=1743.655 E(ELEC)=-26639.526 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=49.981 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21053.101 grad(E)=1.286 E(BOND)=667.116 E(ANGL)=222.308 | | E(DIHE)=2850.074 E(IMPR)=51.237 E(VDW )=1745.552 E(ELEC)=-26643.933 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=50.189 | | 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= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-21053.360 grad(E)=0.826 E(BOND)=666.859 E(ANGL)=222.035 | | E(DIHE)=2850.167 E(IMPR)=50.679 E(VDW )=1744.925 E(ELEC)=-26642.503 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=50.120 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21054.743 grad(E)=0.547 E(BOND)=666.877 E(ANGL)=222.328 | | E(DIHE)=2850.126 E(IMPR)=50.362 E(VDW )=1746.204 E(ELEC)=-26645.286 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=50.253 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21054.830 grad(E)=0.673 E(BOND)=666.986 E(ANGL)=222.481 | | E(DIHE)=2850.117 E(IMPR)=50.435 E(VDW )=1746.623 E(ELEC)=-26646.175 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=50.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21056.232 grad(E)=0.510 E(BOND)=666.492 E(ANGL)=222.112 | | E(DIHE)=2850.245 E(IMPR)=50.139 E(VDW )=1747.801 E(ELEC)=-26647.817 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=50.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-21056.571 grad(E)=0.742 E(BOND)=666.366 E(ANGL)=221.996 | | E(DIHE)=2850.352 E(IMPR)=50.183 E(VDW )=1748.756 E(ELEC)=-26649.104 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=50.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0004 ----------------------- | Etotal =-21057.227 grad(E)=1.537 E(BOND)=666.050 E(ANGL)=221.509 | | E(DIHE)=2850.431 E(IMPR)=51.189 E(VDW )=1751.014 E(ELEC)=-26652.309 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=50.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21057.644 grad(E)=0.904 E(BOND)=666.065 E(ANGL)=221.620 | | E(DIHE)=2850.398 E(IMPR)=50.341 E(VDW )=1750.134 E(ELEC)=-26651.084 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=50.413 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21058.990 grad(E)=0.579 E(BOND)=666.007 E(ANGL)=221.533 | | E(DIHE)=2850.420 E(IMPR)=50.192 E(VDW )=1751.628 E(ELEC)=-26653.583 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=50.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21059.084 grad(E)=0.714 E(BOND)=666.083 E(ANGL)=221.566 | | E(DIHE)=2850.429 E(IMPR)=50.333 E(VDW )=1752.149 E(ELEC)=-26654.436 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=50.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21060.213 grad(E)=0.642 E(BOND)=665.991 E(ANGL)=221.781 | | E(DIHE)=2850.525 E(IMPR)=50.289 E(VDW )=1753.575 E(ELEC)=-26657.044 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=50.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21060.293 grad(E)=0.828 E(BOND)=666.025 E(ANGL)=221.902 | | E(DIHE)=2850.560 E(IMPR)=50.457 E(VDW )=1754.074 E(ELEC)=-26657.940 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=50.299 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21061.233 grad(E)=0.860 E(BOND)=666.092 E(ANGL)=222.204 | | E(DIHE)=2850.676 E(IMPR)=50.576 E(VDW )=1756.032 E(ELEC)=-26661.262 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=50.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21061.282 grad(E)=0.688 E(BOND)=666.034 E(ANGL)=222.123 | | E(DIHE)=2850.654 E(IMPR)=50.415 E(VDW )=1755.672 E(ELEC)=-26660.660 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=50.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21062.281 grad(E)=0.470 E(BOND)=666.108 E(ANGL)=222.126 | | E(DIHE)=2850.687 E(IMPR)=50.112 E(VDW )=1756.805 E(ELEC)=-26662.497 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=50.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21062.536 grad(E)=0.644 E(BOND)=666.318 E(ANGL)=222.225 | | E(DIHE)=2850.719 E(IMPR)=50.155 E(VDW )=1757.748 E(ELEC)=-26663.998 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=50.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21063.848 grad(E)=0.558 E(BOND)=666.691 E(ANGL)=222.404 | | E(DIHE)=2850.628 E(IMPR)=49.655 E(VDW )=1759.540 E(ELEC)=-26666.972 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=49.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21063.903 grad(E)=0.678 E(BOND)=666.870 E(ANGL)=222.503 | | E(DIHE)=2850.608 E(IMPR)=49.650 E(VDW )=1759.998 E(ELEC)=-26667.717 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=49.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21064.511 grad(E)=1.347 E(BOND)=667.724 E(ANGL)=222.867 | | E(DIHE)=2850.339 E(IMPR)=50.402 E(VDW )=1762.415 E(ELEC)=-26672.376 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=49.741 | | 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= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21064.782 grad(E)=0.831 E(BOND)=667.339 E(ANGL)=222.683 | | E(DIHE)=2850.433 E(IMPR)=49.796 E(VDW )=1761.544 E(ELEC)=-26670.716 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=49.786 | | 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= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-21065.872 grad(E)=0.537 E(BOND)=667.960 E(ANGL)=222.883 | | E(DIHE)=2850.288 E(IMPR)=49.771 E(VDW )=1763.135 E(ELEC)=-26674.011 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=49.713 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21065.938 grad(E)=0.656 E(BOND)=668.222 E(ANGL)=222.992 | | E(DIHE)=2850.245 E(IMPR)=49.914 E(VDW )=1763.642 E(ELEC)=-26675.046 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=49.691 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21066.955 grad(E)=0.500 E(BOND)=668.503 E(ANGL)=222.848 | | E(DIHE)=2850.276 E(IMPR)=49.870 E(VDW )=1764.933 E(ELEC)=-26677.440 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=49.642 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21067.172 grad(E)=0.717 E(BOND)=668.843 E(ANGL)=222.829 | | E(DIHE)=2850.302 E(IMPR)=50.105 E(VDW )=1765.879 E(ELEC)=-26679.167 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=49.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-21068.012 grad(E)=0.972 E(BOND)=669.047 E(ANGL)=222.656 | | E(DIHE)=2850.271 E(IMPR)=50.515 E(VDW )=1768.168 E(ELEC)=-26682.653 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=49.554 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21068.108 grad(E)=0.716 E(BOND)=668.942 E(ANGL)=222.660 | | E(DIHE)=2850.277 E(IMPR)=50.221 E(VDW )=1767.609 E(ELEC)=-26681.812 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=49.566 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21069.146 grad(E)=0.595 E(BOND)=668.571 E(ANGL)=222.659 | | E(DIHE)=2850.073 E(IMPR)=50.184 E(VDW )=1769.313 E(ELEC)=-26683.909 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=49.550 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21069.162 grad(E)=0.669 E(BOND)=668.549 E(ANGL)=222.678 | | E(DIHE)=2850.046 E(IMPR)=50.252 E(VDW )=1769.549 E(ELEC)=-26684.195 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=49.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21070.180 grad(E)=0.645 E(BOND)=668.191 E(ANGL)=222.886 | | E(DIHE)=2849.888 E(IMPR)=50.142 E(VDW )=1771.209 E(ELEC)=-26686.467 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=49.570 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21070.191 grad(E)=0.714 E(BOND)=668.175 E(ANGL)=222.924 | | E(DIHE)=2849.871 E(IMPR)=50.191 E(VDW )=1771.399 E(ELEC)=-26686.723 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=49.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21071.194 grad(E)=0.672 E(BOND)=668.166 E(ANGL)=223.249 | | E(DIHE)=2849.955 E(IMPR)=49.936 E(VDW )=1773.190 E(ELEC)=-26689.724 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=49.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21071.194 grad(E)=0.655 E(BOND)=668.161 E(ANGL)=223.237 | | E(DIHE)=2849.953 E(IMPR)=49.927 E(VDW )=1773.145 E(ELEC)=-26689.650 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=49.632 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21072.343 grad(E)=0.494 E(BOND)=668.130 E(ANGL)=223.130 | | E(DIHE)=2849.902 E(IMPR)=49.773 E(VDW )=1774.583 E(ELEC)=-26691.980 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=49.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21072.512 grad(E)=0.676 E(BOND)=668.262 E(ANGL)=223.162 | | E(DIHE)=2849.878 E(IMPR)=49.890 E(VDW )=1775.399 E(ELEC)=-26693.277 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=49.743 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21073.008 grad(E)=1.314 E(BOND)=667.820 E(ANGL)=223.084 | | E(DIHE)=2849.763 E(IMPR)=50.588 E(VDW )=1777.629 E(ELEC)=-26696.178 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=49.852 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21073.324 grad(E)=0.766 E(BOND)=667.904 E(ANGL)=223.060 | | E(DIHE)=2849.805 E(IMPR)=49.971 E(VDW )=1776.765 E(ELEC)=-26695.068 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=49.809 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21074.321 grad(E)=0.491 E(BOND)=667.447 E(ANGL)=222.919 | | E(DIHE)=2849.788 E(IMPR)=49.776 E(VDW )=1778.080 E(ELEC)=-26696.639 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=49.877 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21074.376 grad(E)=0.594 E(BOND)=667.381 E(ANGL)=222.918 | | E(DIHE)=2849.784 E(IMPR)=49.836 E(VDW )=1778.474 E(ELEC)=-26697.101 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=49.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21075.184 grad(E)=0.572 E(BOND)=667.460 E(ANGL)=222.656 | | E(DIHE)=2849.926 E(IMPR)=49.827 E(VDW )=1779.453 E(ELEC)=-26698.910 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=49.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21075.248 grad(E)=0.753 E(BOND)=667.543 E(ANGL)=222.595 | | E(DIHE)=2849.980 E(IMPR)=49.960 E(VDW )=1779.824 E(ELEC)=-26699.586 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=49.976 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21076.093 grad(E)=0.603 E(BOND)=668.317 E(ANGL)=222.456 | | E(DIHE)=2850.215 E(IMPR)=49.760 E(VDW )=1781.257 E(ELEC)=-26702.644 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=50.044 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21076.094 grad(E)=0.584 E(BOND)=668.286 E(ANGL)=222.457 | | E(DIHE)=2850.207 E(IMPR)=49.750 E(VDW )=1781.212 E(ELEC)=-26702.549 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=50.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21076.875 grad(E)=0.418 E(BOND)=668.569 E(ANGL)=222.284 | | E(DIHE)=2850.211 E(IMPR)=49.635 E(VDW )=1782.068 E(ELEC)=-26704.215 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=50.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-21077.214 grad(E)=0.592 E(BOND)=669.115 E(ANGL)=222.197 | | E(DIHE)=2850.220 E(IMPR)=49.754 E(VDW )=1783.129 E(ELEC)=-26706.244 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=50.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 135 ------ stepsize= 0.0004 ----------------------- | Etotal =-21078.233 grad(E)=0.698 E(BOND)=669.264 E(ANGL)=221.984 | | E(DIHE)=2850.250 E(IMPR)=49.564 E(VDW )=1784.981 E(ELEC)=-26708.856 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=50.087 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21078.241 grad(E)=0.638 E(BOND)=669.228 E(ANGL)=221.986 | | E(DIHE)=2850.247 E(IMPR)=49.531 E(VDW )=1784.826 E(ELEC)=-26708.642 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=50.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21078.827 grad(E)=1.056 E(BOND)=669.278 E(ANGL)=221.776 | | E(DIHE)=2850.292 E(IMPR)=49.829 E(VDW )=1786.279 E(ELEC)=-26710.818 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=50.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21078.959 grad(E)=0.713 E(BOND)=669.206 E(ANGL)=221.804 | | E(DIHE)=2850.277 E(IMPR)=49.533 E(VDW )=1785.838 E(ELEC)=-26710.166 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=50.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21079.797 grad(E)=0.479 E(BOND)=669.308 E(ANGL)=221.668 | | E(DIHE)=2850.326 E(IMPR)=49.377 E(VDW )=1786.731 E(ELEC)=-26711.733 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=50.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21079.820 grad(E)=0.556 E(BOND)=669.364 E(ANGL)=221.664 | | E(DIHE)=2850.336 E(IMPR)=49.425 E(VDW )=1786.911 E(ELEC)=-26712.042 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=50.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21080.557 grad(E)=0.463 E(BOND)=669.361 E(ANGL)=221.647 | | E(DIHE)=2850.391 E(IMPR)=49.321 E(VDW )=1787.484 E(ELEC)=-26713.262 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=50.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21080.701 grad(E)=0.679 E(BOND)=669.458 E(ANGL)=221.701 | | E(DIHE)=2850.430 E(IMPR)=49.426 E(VDW )=1787.879 E(ELEC)=-26714.086 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=50.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21081.234 grad(E)=0.844 E(BOND)=669.385 E(ANGL)=221.792 | | E(DIHE)=2850.510 E(IMPR)=49.444 E(VDW )=1788.791 E(ELEC)=-26715.600 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=49.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21081.332 grad(E)=0.574 E(BOND)=669.361 E(ANGL)=221.739 | | E(DIHE)=2850.486 E(IMPR)=49.269 E(VDW )=1788.530 E(ELEC)=-26715.174 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=49.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21082.017 grad(E)=0.399 E(BOND)=668.927 E(ANGL)=221.609 | | E(DIHE)=2850.498 E(IMPR)=49.151 E(VDW )=1788.941 E(ELEC)=-26715.560 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=49.925 | | 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= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-21082.266 grad(E)=0.551 E(BOND)=668.612 E(ANGL)=221.562 | | E(DIHE)=2850.514 E(IMPR)=49.244 E(VDW )=1789.389 E(ELEC)=-26715.967 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=49.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21083.193 grad(E)=0.507 E(BOND)=668.100 E(ANGL)=221.481 | | E(DIHE)=2850.433 E(IMPR)=49.196 E(VDW )=1790.082 E(ELEC)=-26716.857 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=49.871 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21083.198 grad(E)=0.547 E(BOND)=668.077 E(ANGL)=221.487 | | E(DIHE)=2850.427 E(IMPR)=49.227 E(VDW )=1790.141 E(ELEC)=-26716.930 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=49.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-21083.859 grad(E)=0.837 E(BOND)=668.124 E(ANGL)=221.708 | | E(DIHE)=2850.256 E(IMPR)=49.360 E(VDW )=1790.888 E(ELEC)=-26718.597 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=49.850 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21083.915 grad(E)=0.642 E(BOND)=668.065 E(ANGL)=221.625 | | E(DIHE)=2850.293 E(IMPR)=49.221 E(VDW )=1790.722 E(ELEC)=-26718.234 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=49.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21084.507 grad(E)=0.616 E(BOND)=668.539 E(ANGL)=221.969 | | E(DIHE)=2850.266 E(IMPR)=49.078 E(VDW )=1791.348 E(ELEC)=-26720.109 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=49.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21084.526 grad(E)=0.516 E(BOND)=668.446 E(ANGL)=221.903 | | E(DIHE)=2850.270 E(IMPR)=49.032 E(VDW )=1791.253 E(ELEC)=-26719.830 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=49.839 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21085.109 grad(E)=0.398 E(BOND)=668.623 E(ANGL)=221.889 | | E(DIHE)=2850.266 E(IMPR)=48.968 E(VDW )=1791.541 E(ELEC)=-26720.790 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=49.829 | | 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= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-21085.289 grad(E)=0.602 E(BOND)=668.901 E(ANGL)=221.941 | | E(DIHE)=2850.265 E(IMPR)=49.082 E(VDW )=1791.819 E(ELEC)=-26721.688 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=49.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21085.665 grad(E)=0.894 E(BOND)=669.337 E(ANGL)=221.816 | | E(DIHE)=2850.164 E(IMPR)=49.412 E(VDW )=1792.369 E(ELEC)=-26723.180 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=49.816 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21085.795 grad(E)=0.558 E(BOND)=669.152 E(ANGL)=221.833 | | E(DIHE)=2850.197 E(IMPR)=49.115 E(VDW )=1792.182 E(ELEC)=-26722.681 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=49.817 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21086.434 grad(E)=0.393 E(BOND)=669.229 E(ANGL)=221.688 | | E(DIHE)=2850.138 E(IMPR)=49.053 E(VDW )=1792.521 E(ELEC)=-26723.488 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=49.816 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21086.614 grad(E)=0.550 E(BOND)=669.414 E(ANGL)=221.633 | | E(DIHE)=2850.088 E(IMPR)=49.172 E(VDW )=1792.827 E(ELEC)=-26724.193 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=49.816 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21087.200 grad(E)=0.735 E(BOND)=669.754 E(ANGL)=221.662 | | E(DIHE)=2850.163 E(IMPR)=49.396 E(VDW )=1793.472 E(ELEC)=-26726.026 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=49.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-21087.244 grad(E)=0.571 E(BOND)=669.652 E(ANGL)=221.635 | | E(DIHE)=2850.147 E(IMPR)=49.241 E(VDW )=1793.336 E(ELEC)=-26725.646 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=49.780 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21087.958 grad(E)=0.434 E(BOND)=669.981 E(ANGL)=221.766 | | E(DIHE)=2850.178 E(IMPR)=49.216 E(VDW )=1793.888 E(ELEC)=-26727.274 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=49.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21087.971 grad(E)=0.493 E(BOND)=670.057 E(ANGL)=221.804 | | E(DIHE)=2850.183 E(IMPR)=49.261 E(VDW )=1793.975 E(ELEC)=-26727.523 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=49.705 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21088.619 grad(E)=0.465 E(BOND)=670.123 E(ANGL)=221.827 | | E(DIHE)=2850.152 E(IMPR)=49.220 E(VDW )=1794.463 E(ELEC)=-26728.656 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=49.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21088.644 grad(E)=0.564 E(BOND)=670.173 E(ANGL)=221.852 | | E(DIHE)=2850.146 E(IMPR)=49.279 E(VDW )=1794.581 E(ELEC)=-26728.924 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=49.650 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21089.114 grad(E)=0.723 E(BOND)=669.910 E(ANGL)=221.956 | | E(DIHE)=2850.221 E(IMPR)=49.118 E(VDW )=1795.158 E(ELEC)=-26729.763 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=49.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-21089.161 grad(E)=0.540 E(BOND)=669.943 E(ANGL)=221.914 | | E(DIHE)=2850.203 E(IMPR)=49.051 E(VDW )=1795.022 E(ELEC)=-26729.570 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=49.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21089.758 grad(E)=0.390 E(BOND)=669.431 E(ANGL)=221.913 | | E(DIHE)=2850.292 E(IMPR)=48.768 E(VDW )=1795.426 E(ELEC)=-26729.898 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=49.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-21089.801 grad(E)=0.491 E(BOND)=669.295 E(ANGL)=221.939 | | E(DIHE)=2850.325 E(IMPR)=48.757 E(VDW )=1795.571 E(ELEC)=-26730.011 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=49.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-21090.423 grad(E)=0.462 E(BOND)=668.865 E(ANGL)=221.778 | | E(DIHE)=2850.391 E(IMPR)=48.731 E(VDW )=1796.055 E(ELEC)=-26730.609 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=49.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21090.443 grad(E)=0.550 E(BOND)=668.805 E(ANGL)=221.762 | | E(DIHE)=2850.406 E(IMPR)=48.784 E(VDW )=1796.159 E(ELEC)=-26730.734 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=49.757 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21090.738 grad(E)=0.878 E(BOND)=668.833 E(ANGL)=221.593 | | E(DIHE)=2850.422 E(IMPR)=49.089 E(VDW )=1796.730 E(ELEC)=-26731.898 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=49.857 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21090.860 grad(E)=0.537 E(BOND)=668.790 E(ANGL)=221.632 | | E(DIHE)=2850.416 E(IMPR)=48.816 E(VDW )=1796.527 E(ELEC)=-26731.492 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=49.822 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21091.427 grad(E)=0.338 E(BOND)=668.962 E(ANGL)=221.484 | | E(DIHE)=2850.385 E(IMPR)=48.679 E(VDW )=1796.862 E(ELEC)=-26732.354 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=49.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21091.552 grad(E)=0.432 E(BOND)=669.179 E(ANGL)=221.432 | | E(DIHE)=2850.365 E(IMPR)=48.708 E(VDW )=1797.116 E(ELEC)=-26732.989 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=49.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21092.159 grad(E)=0.338 E(BOND)=669.151 E(ANGL)=221.214 | | E(DIHE)=2850.345 E(IMPR)=48.604 E(VDW )=1797.441 E(ELEC)=-26733.606 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=50.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-21092.247 grad(E)=0.467 E(BOND)=669.224 E(ANGL)=221.147 | | E(DIHE)=2850.336 E(IMPR)=48.636 E(VDW )=1797.625 E(ELEC)=-26733.941 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=50.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0004 ----------------------- | Etotal =-21092.502 grad(E)=0.906 E(BOND)=669.695 E(ANGL)=220.887 | | E(DIHE)=2850.395 E(IMPR)=48.929 E(VDW )=1798.149 E(ELEC)=-26735.348 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=50.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21092.672 grad(E)=0.526 E(BOND)=669.463 E(ANGL)=220.955 | | E(DIHE)=2850.370 E(IMPR)=48.639 E(VDW )=1797.943 E(ELEC)=-26734.806 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=50.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21093.173 grad(E)=0.392 E(BOND)=669.805 E(ANGL)=220.769 | | E(DIHE)=2850.420 E(IMPR)=48.588 E(VDW )=1798.168 E(ELEC)=-26735.747 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=50.161 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21093.189 grad(E)=0.463 E(BOND)=669.900 E(ANGL)=220.744 | | E(DIHE)=2850.431 E(IMPR)=48.626 E(VDW )=1798.218 E(ELEC)=-26735.947 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=50.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21093.697 grad(E)=0.387 E(BOND)=670.259 E(ANGL)=220.756 | | E(DIHE)=2850.516 E(IMPR)=48.475 E(VDW )=1798.335 E(ELEC)=-26736.948 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=50.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21093.740 grad(E)=0.507 E(BOND)=670.439 E(ANGL)=220.785 | | E(DIHE)=2850.550 E(IMPR)=48.499 E(VDW )=1798.384 E(ELEC)=-26737.337 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=50.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21094.028 grad(E)=0.771 E(BOND)=670.687 E(ANGL)=220.966 | | E(DIHE)=2850.594 E(IMPR)=48.544 E(VDW )=1798.530 E(ELEC)=-26738.320 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=50.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21094.113 grad(E)=0.495 E(BOND)=670.578 E(ANGL)=220.888 | | E(DIHE)=2850.579 E(IMPR)=48.405 E(VDW )=1798.481 E(ELEC)=-26738.003 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=50.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21094.588 grad(E)=0.316 E(BOND)=670.390 E(ANGL)=220.863 | | E(DIHE)=2850.565 E(IMPR)=48.285 E(VDW )=1798.516 E(ELEC)=-26738.132 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=50.236 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21094.643 grad(E)=0.404 E(BOND)=670.352 E(ANGL)=220.881 | | E(DIHE)=2850.560 E(IMPR)=48.311 E(VDW )=1798.535 E(ELEC)=-26738.191 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=50.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21095.124 grad(E)=0.318 E(BOND)=670.095 E(ANGL)=220.616 | | E(DIHE)=2850.659 E(IMPR)=48.236 E(VDW )=1798.419 E(ELEC)=-26738.023 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=50.212 | | 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= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-21095.207 grad(E)=0.449 E(BOND)=670.011 E(ANGL)=220.496 | | E(DIHE)=2850.723 E(IMPR)=48.273 E(VDW )=1798.351 E(ELEC)=-26737.915 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=50.197 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21095.392 grad(E)=0.846 E(BOND)=669.951 E(ANGL)=220.423 | | E(DIHE)=2850.724 E(IMPR)=48.615 E(VDW )=1798.055 E(ELEC)=-26737.994 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=50.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21095.544 grad(E)=0.474 E(BOND)=669.940 E(ANGL)=220.429 | | E(DIHE)=2850.722 E(IMPR)=48.316 E(VDW )=1798.171 E(ELEC)=-26737.964 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=50.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21095.986 grad(E)=0.311 E(BOND)=669.872 E(ANGL)=220.574 | | E(DIHE)=2850.621 E(IMPR)=48.296 E(VDW )=1797.954 E(ELEC)=-26738.120 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=50.130 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21096.032 grad(E)=0.396 E(BOND)=669.888 E(ANGL)=220.667 | | E(DIHE)=2850.577 E(IMPR)=48.355 E(VDW )=1797.859 E(ELEC)=-26738.188 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=50.115 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21096.460 grad(E)=0.316 E(BOND)=669.573 E(ANGL)=220.844 | | E(DIHE)=2850.508 E(IMPR)=48.356 E(VDW )=1797.656 E(ELEC)=-26738.123 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=50.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21096.494 grad(E)=0.406 E(BOND)=669.492 E(ANGL)=220.932 | | E(DIHE)=2850.483 E(IMPR)=48.416 E(VDW )=1797.584 E(ELEC)=-26738.097 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=50.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-21096.849 grad(E)=0.558 E(BOND)=669.064 E(ANGL)=220.906 | | E(DIHE)=2850.537 E(IMPR)=48.507 E(VDW )=1797.235 E(ELEC)=-26737.736 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=50.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-21096.869 grad(E)=0.446 E(BOND)=669.124 E(ANGL)=220.898 | | E(DIHE)=2850.526 E(IMPR)=48.439 E(VDW )=1797.299 E(ELEC)=-26737.805 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=50.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21097.204 grad(E)=0.482 E(BOND)=669.036 E(ANGL)=220.878 | | E(DIHE)=2850.535 E(IMPR)=48.429 E(VDW )=1796.977 E(ELEC)=-26737.696 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=49.976 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21097.208 grad(E)=0.435 E(BOND)=669.038 E(ANGL)=220.876 | | E(DIHE)=2850.534 E(IMPR)=48.407 E(VDW )=1797.007 E(ELEC)=-26737.706 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=49.981 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21097.577 grad(E)=0.388 E(BOND)=669.227 E(ANGL)=221.034 | | E(DIHE)=2850.510 E(IMPR)=48.302 E(VDW )=1796.717 E(ELEC)=-26737.981 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=49.931 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21097.584 grad(E)=0.444 E(BOND)=669.269 E(ANGL)=221.067 | | E(DIHE)=2850.506 E(IMPR)=48.314 E(VDW )=1796.672 E(ELEC)=-26738.025 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=49.924 | | 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 | ------------------------------------------------------------------------------- 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. = 0.026, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.901 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.388 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.248 E(NOE)= 3.073 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.494 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.224 E(NOE)= 2.517 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.312 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.232 E(NOE)= 2.690 NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 4 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.2)= 4 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.931 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.101 E(NOE)= 0.512 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.910 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.110 E(NOE)= 0.610 ========== 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)= 0.867 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.933 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.133 E(NOE)= 0.881 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.980 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.120 E(NOE)= 0.719 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.901 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.922 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.152 E(NOE)= 1.158 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.388 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.248 E(NOE)= 3.073 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.588 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.138 E(NOE)= 0.951 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.494 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.194 E(NOE)= 1.875 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.494 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.224 E(NOE)= 2.517 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.874 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.114 E(NOE)= 0.654 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.356 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.186 E(NOE)= 1.738 ========== spectrum 1 restraint 205 ========== set-i-atoms 73 LEU HN set-j-atoms 73 LEU HB1 R= 3.804 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.104 E(NOE)= 0.546 ========== spectrum 1 restraint 211 ========== set-i-atoms 77 THR HA set-j-atoms 80 LEU HN R= 3.378 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.108 E(NOE)= 0.586 ========== spectrum 1 restraint 254 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.773 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.133 E(NOE)= 0.887 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.935 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.165 E(NOE)= 1.369 ========== spectrum 1 restraint 286 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HG1 R= 3.906 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.116 E(NOE)= 0.673 ========== spectrum 1 restraint 347 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG1 R= 4.202 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.102 E(NOE)= 0.521 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.535 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.115 E(NOE)= 0.664 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.500 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.140 E(NOE)= 0.983 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.135 E(NOE)= 0.908 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.436 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.136 E(NOE)= 0.927 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.566 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.116 E(NOE)= 0.671 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.646 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.166 E(NOE)= 1.374 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.353 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.143 E(NOE)= 1.027 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.529 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.109 E(NOE)= 0.591 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.254 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.174 E(NOE)= 1.508 ========== spectrum 1 restraint 792 ========== set-i-atoms 46 THR HB set-j-atoms 47 ALA HN R= 3.872 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.112 E(NOE)= 0.631 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.312 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.232 E(NOE)= 2.690 ========== spectrum 1 restraint 808 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG2 R= 4.254 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.154 E(NOE)= 1.192 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.312 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.172 E(NOE)= 1.475 ========== spectrum 1 restraint 1363 ========== set-i-atoms 98 LEU HN set-j-atoms 103 ILE HG11 103 ILE HG12 R= 6.366 NOE= 0.00 (- 0.00/+ 6.22) Delta= -0.146 E(NOE)= 1.071 NOEPRI: RMS diff. = 0.026, #(violat.> 0.1)= 33 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.1)= 33 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 33.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.260798E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.645 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.644986 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 39 N | 39 CA ) 1.406 1.458 -0.052 0.667 250.000 ( 39 C | 40 N ) 1.266 1.329 -0.063 1.007 250.000 ( 80 N | 80 CA ) 1.398 1.458 -0.060 0.903 250.000 ( 95 N | 95 CA ) 1.404 1.458 -0.054 0.735 250.000 ( 97 N | 97 CA ) 1.400 1.458 -0.058 0.855 250.000 ( 98 N | 98 CA ) 1.393 1.458 -0.065 1.059 250.000 ( 97 C | 98 N ) 1.276 1.329 -0.053 0.689 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186813E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 7 HE2 | 7 NE2 | 7 CE1 ) 119.560 125.190 -5.629 0.483 50.000 ( 30 HN | 30 N | 30 CA ) 113.077 119.237 -6.159 0.578 50.000 ( 29 C | 30 N | 30 HN ) 124.429 119.249 5.180 0.409 50.000 ( 31 HN | 31 N | 31 CA ) 112.923 119.237 -6.314 0.607 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.595 109.283 -5.688 0.493 50.000 ( 30 C | 31 N | 31 HN ) 126.381 119.249 7.133 0.775 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.539 108.693 5.846 0.521 50.000 ( 40 N | 40 CA | 40 C ) 105.665 111.140 -5.474 2.282 250.000 ( 46 CA | 46 CB | 46 HB ) 100.653 108.278 -7.624 0.885 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 115.450 109.500 5.950 0.539 50.000 ( 98 CA | 98 CB | 98 HB1 ) 103.235 109.283 -6.048 0.557 50.000 ( 100 N | 100 CA | 100 HA ) 101.002 108.051 -7.049 0.757 50.000 ( 103 HG12| 103 CG1 | 103 CD1 ) 102.975 108.041 -5.066 0.391 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.505 109.283 -5.778 0.508 50.000 ( 116 CB | 116 CG | 116 HG2 ) 103.466 108.724 -5.257 0.421 50.000 ( 121 CA | 121 CB | 121 HB1 ) 103.083 109.283 -6.200 0.586 50.000 ( 123 HN | 123 N | 123 CA ) 112.408 119.237 -6.828 0.710 50.000 ( 123 CA | 123 CB | 123 HB2 ) 102.543 109.283 -6.740 0.692 50.000 ( 122 C | 123 N | 123 HN ) 125.584 119.249 6.335 0.611 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 19 RMS deviation= 1.039 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03933 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 19.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 40 CA | 40 C | 41 N | 41 CA ) -174.831 180.000 -5.169 0.814 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 172.995 180.000 7.005 1.495 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.827 180.000 -5.173 0.815 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.369 180.000 6.631 1.339 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 174.959 180.000 5.041 0.774 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.459 180.000 -5.541 0.935 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 171.647 180.000 8.353 2.125 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) 174.426 180.000 5.574 0.946 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 8 RMS deviation= 1.065 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.06515 (real) X-PLOR> evaluate ($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 5758 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5758 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 204392 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4194.181 grad(E)=2.546 E(BOND)=59.453 E(ANGL)=172.124 | | E(DIHE)=570.101 E(IMPR)=48.314 E(VDW )=-553.860 E(ELEC)=-4544.926 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=49.924 | | 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 | ------------------------------------------------------------------------------- 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 5758 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_17.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= 5758 current= 0 HEAP: maximum use= 2686255 current use= 822672 X-PLOR: total CPU time= 1063.0300 s X-PLOR: entry time at 09:26:55 11-Sep-04 X-PLOR: exit time at 09:44:39 11-Sep-04